Sami A. Al‐Hussain

Enhancing chromium removal and recovery from industrial wastewater using sustainable and efficient nanomaterial: A review

2023

RETRACTED: Functionalization of Magnetite Nanoparticles as Oil Spill Collector

2015

Characterization of superhydrophobic epoxy coatings embedded by modified calcium carbonate nanoparticles

2016

Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents

2016

Discovery of novel indolyl-1,2,4-triazole hybrids as potent vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors with potential anti-renal cancer activity

2020

Interaction of human serum albumin with silver nanoparticles functionalized with polyvinylthiol

2015

Design, Synthesis of New 1,2,4-Triazole/1,3,4-Thiadiazole with Spiroindoline, Imidazo[4,5-b]quinoxaline and Thieno[2,3-d]pyrimidine from Isatin Derivatives as Anticancer Agents

2022

Synthesis of Novel Benzodifuranyl; 1,3,5-Triazines; 1,3,5-Oxadiazepines; and Thiazolopyrimidines Derived from Visnaginone and Khellinone as Anti-Inflammatory and Analgesic Agents

2020

RETRACTED: Synthesis of Environmentally Friendly Highly Dispersed Magnetite Nanoparticles Based on Rosin Cationic Surfactants as Thin Film Coatings of Steel

2014

Material matters: exploring the interplay between natural biomaterials and host immune system

2023

Synthesis of Stabilized Myrrh-Capped Hydrocolloidal Magnetite Nanoparticles

2014

Cyclooxygenase-2 (COX-2) as a Target of Anticancer Agents: A Review of Novel Synthesized Scaffolds Having Anticancer and COX-2 Inhibitory Potentialities

2022

An Insight into Carbon Nanomaterial-Based Photocatalytic Water Splitting for Green Hydrogen Production

2022

QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches

2021

Green Chemistry in Organic Synthesis: Recent Update on Green Catalytic Approaches in Synthesis of 1,2,4-Thiadiazoles

2022

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis

2021

A Comprehensive Review on Benzofuran Synthesis Featuring Innovative and Catalytic Strategies

2024

In Silico Development of Novel Benzofuran-1,3,4-Oxadiazoles as Lead Inhibitors of M. tuberculosis Polyketide Synthase 13

2023

Green and sonogreen synthesis of zinc oxide nanoparticles for the photocatalytic degradation of methylene blue in water

2019

QSAR, Molecular Docking, MD Simulation and MMGBSA Calculations Approaches to Recognize Concealed Pharmacophoric Features Requisite for the Optimization of ALK Tyrosine Kinase Inhibitors as Anticancer Leads

2022

Design, Synthesis and Anticancer Activity of New Polycyclic: Imidazole, Thiazine, Oxathiine, Pyrrolo-Quinoxaline and Thienotriazolopyrimidine Derivatives

2021

Structure-Based Virtual Screening of Furan-1,3,4-Oxadiazole Tethered N-phenylacetamide Derivatives as Novel Class of hTYR and hTYRP1 Inhibitors

2023

Target specific inhibition of West Nile virus envelope glycoprotein and methyltransferase using phytocompounds: an in silico strategy leveraging molecular docking and dynamics simulation

2023

The Synthesis, Antimicrobial Activity, and Molecular Docking of New 1, 2, 4-Triazole, 1, 2, 4-Triazepine, Quinoline, and Pyrimidine Scaffolds Condensed to Naturally Occurring Furochromones

2022

Exploring the antifungal activities of green nanoparticles for sustainable agriculture: a research update

2024

Synthesis and In-silico Simulation of Some New Bis-thiazole Derivatives and Their Preliminary Antimicrobial Profile: Investigation of Hydrazonoyl Chloride Addition to Hydroxy-Functionalized Bis-carbazones

2021

Design, Synthesis, Antimicrobial Activity, and Molecular Docking of Novel Thiazoles, Pyrazoles, 1,3-Thiazepinones, and 1,2,4-Triazolopyrimidines Derived from Quinoline-Pyrido[2,3-d] Pyrimidinones

2024

Green Biocatalyst for Ultrasound-Assisted Thiazole Derivatives: Synthesis, Antibacterial Evaluation, and Docking Analysis

2024

Synthesis, In Vitro Evaluation and Molecular Docking Studies of Novel Thiophenyl Thiazolyl-Pyridine Hybrids as Potential Anticancer Agents

Molecules · 2023 · journal article

RETRACTED: Repurposing food molecules as a potential BACE1 inhibitor for Alzheimer’s disease

2022

Synthesis and Evaluation of Some New 4H-Pyran Derivatives as Antioxidant, Antibacterial and Anti-HCT-116 Cells of CRC, with Molecular Docking, Antiproliferative, Apoptotic and ADME Investigations

2022

Advancing Antibiotic-Resistant Microbe Combat: Nanocarrier-Based Systems in Combination Therapy Targeting Quorum Sensing

2024

Synthesis of antimicrobial azoloazines and molecular docking for inhibiting<scp>COVID</scp>‐19

2021

Human health risk assessment of drinking water using heavy metal pollution index: a GIS-based investigation in mega city

2024

One-pot synthesis of N'-(thiophen-2-ylmethylene)isonicotinohydrazide Schiff-base as a corrosion inhibitor for C-steel in 1 M HCl: Theoretical, electrochemical, adsorption and spectroscopic inspections

2024

Green Synthesis: The Antibacterial and Photocatalytic Potential of Silver Nanoparticles Using Extract of Teucrium stocksianum

2023

Identification of potent aldose reductase inhibitors as antidiabetic (Anti-hyperglycemic) agents using QSAR based virtual Screening, molecular Docking, MD simulation and MMGBSA approaches

2022

Recent Strategies to Improve the Photocatalytic Efficiency of TiO2 for Enhanced Water Splitting to Produce Hydrogen

2024

RETRACTED: New crosslinked poly (ionic liquid) cryogels for fast removal of methylene blue from waste water

2018

Efficient chromium removal from leather industrial wastewater in batch experimental study: Green synthesis and characterization of zinc oxide nanoparticles using Ficus benghalensis extracts

2024

Recent advances in stem cell therapy: efficacy, ethics, safety concerns, and future directions focusing on neurodegenerative disorders – a review

2024

Evaluating the Phytoremediation Potential of Eichhornia crassipes for the Removal of Cr and Li from Synthetic Polluted Water

2023

Aloe-inspired eco-friendly synthesis of Ag/ZnO heterostructures: boosting photocatalytic potential

2024

Estrogen Receptor Alpha Binders for Hormone-Dependent Forms of Breast Cancer: e-QSAR and Molecular Docking Supported by X-ray Resolved Structures

2024

BTEAC Catalyzed Ultrasonic-Assisted Synthesis of Bromobenzofuran-Oxadiazoles: Unravelling Anti-HepG-2 Cancer Therapeutic Potential through In Vitro and In Silico Studies

2023

Bioaccumulation of carcinogenic metals in river fish: A quantitative investigation of public health risk

2024

Application of Advanced Oxidation Processes for the Treatment of Color and Chemical Oxygen Demand of Pulp and Paper Wastewater

2023

Application of Eco-friendly Magnetite Nanoparticles Coated with Rosin Amidoxime as Corrosion Inhibitor for Mild Steel in 1 M Hydrochloric Acid Solution

2015

RETRACTED: Corrosion Inhibition of Mild Steel in Acidic Medium by Magnetite Myrrh Nanocomposite

2014

Recent advances in the piperazine based antiviral agents: A remarkable heterocycle for antiviral research

2023

Application of codon usage and context analysis in genes up- or down-regulated in neurodegeneration and cancer to combat comorbidities

2023

N-Arylpyrazole based Scaffolds: Synthesis and biological applications

2024

Development of an efficient, low-operating-pressure graphene oxide/polyethersulfone nanofiltration membrane for removing various water contaminants

2024

Novel Xylenyl-Spaced Bis-Thiazoles/Thiazines: Synthesis, Biological Profile as Herpes Simplex Virus Type 1 Inhibitors and <i>in</i> <i>Silico</i> Simulations

2023

Nano-functionalization and evaluation of antimicrobial activity of Tinospora cordifolia against the TolB protein of Pseudomonas aeruginosa – An antibacterial and computational study

2023

Fluorinated hydrazonoyl chlorides as precursors for synthesis of antimicrobial azoles

2020

Synthesis, computational, topology, antimicrobial and NCI analysis of (E)-N-(2-((4-nitrobenzylidene) amino)ethyl) naphthalen-1-amine with Co (II) and Cu (II) metal complexes

2025

Removal of oxytetracycline from pharmaceutical wastewater using kappa carrageenan hydrogel

2024

QSAR and Pharmacophore Modeling of Nitrogen Heterocycles as Potent Human N-Myristoyltransferase (Hs-NMT) Inhibitors

2021

Synthesis, Characterization, and Antimicrobial Evaluation of Some New 1,4-Dihydropyridine Hybrid with 1,3,4-Thiadiazole

2020

<i>In situ</i> preparation of magnetite/cuprous oxide/poly(AMPS/NIPAm) for removal of methylene blue from waste water

2018

Efficient Green Synthesis of Hydrazide Derivatives Using L-Proline: Structural Characterization, Anticancer Activity, and Molecular Docking Studies

2024

Design of Promising Green Cation-Exchange-Membranes-Based Sulfonated PVA and Doped with Nano Sulfated Zirconia for Direct Borohydride Fuel Cells

2021

Removal of organic water pollutant using magnetite nanomaterials embedded with ionic copolymers of 2‐acrylamido‐2‐methylpropane sodium sulfonate cryogels

2017

Unveiling the Role of Nonionic Surfactants in Enhancing Cefotaxime Drug Solubility: A UV-Visible Spectroscopic Investigation in Single and Mixed Micellar Formulations

2023

Enhanced solubilization and encapsulation of direct dyes through self-assembled single and mixed micellar nanocarriers

2023

Tackling Microbial Resistance with Isatin-Decorated Thiazole Derivatives: Design, Synthesis, and in vitro Evaluation of Antimicrobial and Antibiofilm Activity

Drug Design, Development and Therapy · 2022 · journal article

Synthesis, spectral characterization, antioxidant and antidiabetic activities of transition metal complexes of 4-aminoantipyrine: experimental and theoretical studies

2025

Green synthesis of hydrazono-thiazolones using vitamin B1 and their antibacterial implications

2024

Comprehensive study for synthesis, antiviral activity, docking and ADME study for the new fluorinated hydrazonal and indeno[1,2-b]pyridine derivatives

2024

Synthesis, Cytotoxic, and Computational Screening of Some Novel Indole–1,2,4-Triazole-Based S-Alkylated N-Aryl Acetamides

2023

The anti-breast cancer activity of indeno[1,2-b]pyridin-5-one and their hydrazonal precursors endowed with anti-CDK-2 enzyme activity

2023

QSAR Evaluations to Unravel the Structural Features in Lysine-Specific Histone Demethylase 1A Inhibitors for Novel Anticancer Lead Development Supported by Molecular Docking, MD Simulation and MMGBSA

2022

Identification of concealed structural alerts using QSTR modeling for Pseudokirchneriella subcapitata

2021

Co3O4-rGO—Synthesis, Characterization, and Evaluation of Photocatalytic Activities

2024

Fabrication of Composites of Sodium Alginate with Guar Gum and Iron Coated Activated Alumina for the Purification of Water from Direct Blue 86

2023

Balanced QSAR analysis to identify the structural requirements of ABBV-075 (Mivebresib) analogues as bromodomain and extraterminal domain (BET) family bromodomain inhibitor

2020

Application of New Sodium Vinyl Sulfonate–co-2-Acrylamido-2-me[thylpropane Sulfonic Acid Sodium Salt-Magnetite Cryogel Nanocomposites for Fast Methylene Blue Removal from Industrial Waste Water

2018

A Comprehensive Update of Anti-COVID-19 Activity of Heterocyclic Compounds

Drug Design, Development and Therapy · 2024 · journal article

Facile one-pot synthesis and in silico study of new heterocyclic scaffolds with 4-pyridyl moiety: Mechanistic insights and X-ray crystallographic elucidation

2024

A Comprehensive Update of Various Attempts by Medicinal Chemists to Combat COVID-19 through Natural Products

2023

Theoretical and Anti-Klebsiella pneumoniae Evaluations of Substituted 2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide and Imidazopyridine Hydrazide Derivatives

2023

Sustainable and Safe Treatment of Wastewater of Paint Industry Using Azadarachta indica Leaf Extract Combined with Silver Nitrate Solution

2023

Recent developments in carbon nitride for enhanced photocatalytic carbon dioxide reduction: A review

2024

Synthesis and Molecular Docking of Curcumin‐Derived Pyrazole‐Thiazole Hybrids as Potent <i>α</i>‐Glucosidase Inhibitors

2024

A novel approach to assessing the antioxidant and anti-diabetic potential of synthesized calcium carbonate nanoparticles using various extracts of Ailanthus altissima

2024

Recent synthetic strategies of medicinally important imidazothiadiazoles

2023

Green and Eco-Friendly Treatment of Textile Wastewater by Using Azadirachta indica Leaf Extract Combined with a Silver Nitrate Solution

2022

Highly Selective Methodology for Entrapment and Subsequent Removal of Cobalt (II) Ions under Optimized Conditions by Micellar-Enhanced Ultrafiltration

2022

Development of Ion Character Property Relationship (IC-PR) for Removal of 13-Metal Ions by Employing a Novel Green Adsorbent Aerva javanica

2022

Synthesis of Novel N-Methylmorpholine-Substituted Benzimidazolium Salts as Potential α-Glucosidase Inhibitors

2022

Synthesis, spectroscopic and molecular docking studies of novel 10-heterylazo-9-anthrone derivatives as potential antimicrobial and anticancer agents

2020

Green synthesis of graphene oxide and magnetite nanoparticles and their arsenic removal efficiency from arsenic contaminated soil

2024

Pyrazole-based N-phenyl pyrazolines: Synthesis, docking, and pharmacological evaluation

2024

Indeno[1,2‐<i>b</i>]pyridin‐5‐one derivatives containing azo groups and their hydrazonal precursors: Synthesis, antimicrobial profile, <scp>DNA</scp> gyrase binding affinity, and molecular docking

2023

A Review Article on Synthesis of Different Types of Bioactive Spiropyrazole Derivatives

2022

Recent insights into biogenic silver, gold, iron, and copper nanoparticles for antimicrobial, cytotoxic, and drug delivery applications

2025

Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations

2025

Chondroitin sulfate: An ideal biomaterial based scaffolds for cartilage regeneration and its therapeutic potential

2025

Synthesis, Spectroscopic Characterization, Antimicrobial Investigation, Docking and Computational Studies of New Tin (IV) Schiff Base Complexes

Applied Organometallic Chemistry · 2025 · journal article

Synthesis, in silico studies and in vitro cytotoxicity evaluation of novel posaconazole derivative as a ALK TK inhibitor

2024

An Integrative Approach to Study the Inhibition of Providencia vermicola FabD Using C2-Quaternary Indolinones

Drug Design, Development and Therapy · 2023 · journal article

Mechanistic and Predictive QSAR Analysis of Diverse Molecules to Capture Salient and Hidden Pharmacophores for Anti-Thrombotic Activity

2021

Synthesis and Reactions of Perimidines and Their Fused Systems

Current Organic Chemistry · 2020 · journal article

Thiazolidine derivatives as promising prostate cancer agents: Design, synthesis, in vitro evaluation, DFT, ADME, POM, docking, and toxicity studies

2025

Bis-thiosemicarbazone derivative, multiwall carbon nanotubes, and graphene electroactive materials for potentiometric selective assessment ANOVA: Single Factor of lead ion in various bovine tissues

2025

α-Glucosidase inhibitory potential of Oroxylum indicum using molecular docking, molecular dynamics, and in vitro evaluation

2024

Synthesis and biological evaluation of pyridylpiperazine hybrid derivatives as urease inhibitors

2024

Synthesis, Anti-Bacterial and Molecular Docking Studies of Arylated Butyl 2-Bromoisonicotinate Against Clinical Isolates of ESBL-Producing Escherichia coli ST405 and Methicillin-Resistant Staphylococcus aureus

Infection and Drug Resistance · 2023 · journal article

New task-specific ionic liquids as bifunctional organocatalysts; Synthesis, characterization, and computational insights

2023

In-silico studies to recognize repurposing therapeutics toward arginase-I inhibitors as a potential onco-immunomodulators

2023

Synthetic Potential of Regio- and Stereoselective Ring Expansion Reactions of Six-Membered Carbo- and Heterocyclic Ring Systems: A Review

2023

In Vitro/In Vivo Evaluation of Clomipramine Orodispersible Tablets for the Treatment of Depression and Obsessive-Compulsive Disorder

2023

Design, Synthesis and Pharmacological Evaluation of 2-(3-BenzoyI-4-Hydroxy-1,1-Dioxido-2H-Benzo[e][1,2]thiazin-2-yI)-N-(2-Bromophenyl) Acetamide as Antidiabetic Agent

Drug Design, Development and Therapy · 2022 · journal article

Synthesis of Spiropyrazoles Under Organic and Nonorganic Catalysis

2022

Sustainable Photocatalytic Treatment of Real Pharmaceutical Wastewater Using a Novel ZnO/MIP-202(Zr) Bio-MOF Hybrid Synthesized via a Green Approach

2025

Integrated kinetic, thermodynamic, and statistical investigation of aniline blue dye removal using magnesium silicate nanoparticles

2025

Assessing the performance of novel and sustainable electrochemical sensor based on cobalt sulfide/upcycled reduced graphene oxide from plastic waste

2025

Subtractive genomics and drug repurposing strategies for targeting Streptococcus pneumoniae: insights from molecular docking and dynamics simulations

2025

1,4‐Xylenyl‐Spaced Bis‐Thiazole for Electrochemical Modulating Cobalt Ions Potentiometric Sensor Relies on Anova in Fresh and Canned Samples: Optimization and Sensitivity

2025

Cheminformatics-driven prediction of BACE-1 inhibitors: Affinity and molecular mechanism exploration

2024

Effective Fuel Cell Electrocatalyst with Ultralow Pd Loading on Ni-N-Doped Graphene from Upcycled Water Bottle Waste

2024

Exploring theophylline-1,2,4-triazole tethered N-phenylacetamide derivatives as antimicrobial agents: unraveling mechanisms via structure-activity relationship, in vitro validation, and in silico insights

2024

Novel Set of Highly Substituted Bis-Pyridines: Synthesis, Molecular Docking and Drug-Resistant Antibacterial Profile

2022

Pharmacophore Synergism in Diverse Scaffold Clinches in Aurora Kinase B

2022

Site-Selectivity of the Reaction of 3-Amino-4-Cyano-5-Phenyl-1 <i>H</i> -Pyrrole-2-Carboxylic Acid Amide with α-Halocarbonyl Compounds. Antimicrobial Activity and Docking Study for COVID-19 of the Products

2022

Exploring the Prominent and Concealed Inhibitory Features for Cytoplasmic Isoforms of Hsp90 Using QSAR Analysis

2022

Recent progress in the synthesis of imidazoquinoline derivatives

2025

Analyzing Oxygen Atom Distribution in FDA‐Approved Drugs to Enhance Drug Discovery Strategies

2025

e-QSAR (Explainable AI-QSAR), molecular docking, and ADMET analysis of structurally diverse GSK3-beta modulators to identify concealed modulatory features vindicated by X-ray

2024

Integrated computational strategies for Polypharmacological profiling and identification of anti‐inflammatory targets in <i>Rungia pectinata</i> L.

2024

Viola stocksii: A rich source of antioxidant and anti-inflammatory flavonoid glycosides with converged therapeutic potential against SARS-CoV-2 MPro, spike trimer, and surface glycoproteins

2024

Synthetic routes for N-arylation of carbazole derivatives and their applications as organic materials

2024

GA-XGBoost, an explainable AI technique, for analysis of thrombin inhibitory activity of diverse pool of molecules and supported by X-ray

2024

Novel hydroxy-tagged bis-dihydrazothiazole derivatives: Synthesis, antimicrobial capacity and formation of some metal chelates with iron, cobalt and zinc ions

2024

Furo[3,2-b]pyridine: Chemical synthesis, transformations and biological applications

2024

Multi-Target In-Silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors

2024

An Exploration of the Inhibitory Mechanism of Rationally Screened Benzofuran-1,3,4-Oxadiazoles and-1,2,4-Triazoles as Inhibitors of NS5B RdRp Hepatitis C Virus through Pharmacoinformatic Approaches

2023

Alginate-Based Sustainable Green Composites of Polymer and Reusable Birm for Mitigation of Malachite Green Dye: Characterization and Application for Water Decontamination

2023

Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt

2019

One-Pot Microwave Synthesis of Pyrimido[4,5-b]quinoline and its C- and S-Glycosides with Anti-Inflammatory and Anticancer Activities

2016

Multifaceted insights into novel three-aromatic Schiff Base as a potential corrosion inhibitor for copper and Brass in 1M HCl solution

2025

Synthesis, in vitro and in silico investigations of coumarin-benzamide hybrid molecules as urease inhibitors

2025

Targeting Streptococcus pyogenes atpF protein for multi-epitope vaccine development: a genomics-driven immunoinformatics strategy

2025

Integrated experimental and computational insights into thiazolidine derivatives with potent cytotoxicity against PC-3 prostate cancer cells

2025

Evaluating Bis‐Phenacyl Bromide‐Based Bis‐Heterocyclic Templates as Anticancer Prototypes and Potential PARP1 Inhibitors

2025

Synthesis of novel series of pyrazolo[1,5-a]pyrimidines target PIM-1 kinase

2025

Novel 3-substituted coumarins inspire a custom pharmacology prediction pipeline: an anticancer discovery adventure

2024

Parkia javanica Edible Pods Reveal Potential as an Anti-Diabetic Agent: UHPLC-QTOF-MS/MS-Based Chemical Profiling, In Silico, In Vitro, In Vivo, and Oxidative Stress Studies

2024

New enantioenriched <i>β</i>‐indolyl ketones as aromatase inhibitors: Unraveling heme–ligand interactions by MD simulation and MMPBSA analysis

2024

Grignard Reaction: An ‘Old-Yet-Gold’ synthetic gadget toward the synthesis of natural Products: A review

2024

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and <i>in</i> - <i>vitro</i> evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

2024

QSAR and docking based lead optimization of nitrogen heterocycles for enhanced prostaglandin EP2 receptor agonistic potency

2024

New benzotriazole-derived α-substituted hemiaminal ethers with enhanced cholinesterase inhibition activity: Synthesis, structural, and biological evaluations

2023

Design, synthesis, docking studies and biological screening of 2-pyrimidinyl-2, 3-dihydro-1 <i>H</i> -naphtho [1, 2- <i>e</i> ][1, 3] oxazines as potent tubulin polymerization inhibitors

2023

Mechanistic Analysis of Chemically Diverse Bromodomain-4 Inhibitors Using Balanced QSAR Analysis and Supported by X-ray Resolved Crystal Structures

2022

Quantitative Structure–Activity Relationship Evaluation of MDA-MB-231 Cell Anti-Proliferative Leads

2021

Novel bis-Thiazolidinone -based chalcones with pyridine linker: Eco-friendly synthesis, cholinesterase and beta-amyloid inhibition potency, and molecular docking studies

2025

Insight into the Anticancer Potential of Imidazole-Based Derivatives Targeting Receptor Tyrosine Kinases

2025

Nanoparticle-reinforced polysaccharide hydrogels in drug delivery systems: A review of recent progress

2025

Development of Beta vulgaris L. extract-finished plasma-cured recycled linen fabrics as a chromogenic sensor for sweat sensing

2025

Pyrazole-linked thiazolidine-4-carboxylic acid derivatives as potent α-amylase inhibitors: Synthesis, bioactivity, and in silico evaluation

2025

Innovative bis-dihydrazothiazolone derivatives with a 1,4-xylenyl spacer: Design, antimicrobial prospective and construction of several transition metal chelates with iron, cobalt and zinc

2024

RETRACTED: Application of in-silico drug discovery techniques to discover a novel hit for target-specific inhibition of SARS-CoV-2 Mpro’s revealed allosteric binding with MAO-B receptor: A theoretical study to find a cure for post-covid neurological disorder

2024

Triazoloquinazoline: Synthetic Strategies and Medicinal Importance

2023

Hierarchical Polyaniline Core-Shell Nanocomposites Coated on Modified Graphite for Improved Electrical Conductivity Performance

2022

Recent advances in clinically approved nitrogenous heterocycle-based drugs and EGFR Tyrosine kinase inhibitors for precision oncology (2020–2024): a review

2025

Effect of rare-earth strontium aluminate content on lignin-modified hardwood immobilized with glass nanofiber-reinforced alginate nanocomposite toward green and sustainable smart windows

2025

Polystyrene and low-density polyethylene degradation by Bacillus cereus L1 isolated from plastic contaminated wastewater

2025

Advances in inorganic NiFe2O4/g-C3N4 composite catalysts: Synthesis, characterization, and application in peroxymonosulfate activation for antibiotic degradation

2025

Facile Synthesis of 4-(Methoxycarbonyl)phenyl 5-Arylfuran-2-Carboxylates via Readily Available Pd Catalyst–Their Thermodynamic, Spectroscopic Features and Nonlinear Optical Behavior

2025

Synthesis of novel cyano-acetic acid hydrazide derivatives as precursor for generation of dihydropyridine and pyrrole as anticancer agents: Multi-target recognition, in vitro and in silico studies

2025

Pyridylpiperazine-based carbodithioates as urease inhibitors: synthesis and biological evaluation

2024

Unveiling dynamics of nitrogen content and selected nitrogen heterocycles in thrombin inhibitors: a <i>ceteris paribus</i> approach

2024

Engineering of Pt@Ni,N-doped graphene electrocatalyst based on recycled water bottles waste as an efficient cathode material for PEM fuel cells

2024

In-silico Codon Context and Synonymous Usage Analysis of Genes for Molecular Mechanisms Inducing Autophagy and Apoptosis with Reference to Neurodegenerative Disorders

2024

QSAR modelling to predict structural features of certain sulfonamide as Urokinase-type Plasminogen Activator inhibitors

2024

Two Novel Regioisomeric Series of Bis-pyrazolines: Synthesis, <i>In Silico</i> Study, DFT Calculations, and Comparative Antibacterial Potency Profile against Drug-Resistant Bacteria; MSSA, MRSA, and VRSA

2024

Recent Approaches for the Synthesis of Imidazoquinazolines and Benzimidazoquinazolines

2023

Dry Grinding Synthesis and Docking Study of Cyclopentanone-SulfurContaining Compounds with Anti-Proliferative Activity for HepG-2 andA-549 Cancer Cell Lines

2022

A VERSATILE ONE-POT METHOD FOR THE SYNTHESIS OF AMPHIPHILIC BIOACTIVE MAGNETIC ROSIN COATED NANOPARTICLES AS OIL SPILL COLLECTOR

2015

Fabrication and exploration of illumination intensity effects on the optoelectronic and solar cell properties of a novel benzothiazole based pyrano[3,2-c]quinoline (BEHPQ): Experimental and DFT approaches

2026

ANOVA and design expert model for discoloring of azo benzene derivative dye used mesoporous aluminum silicon oxide nanoparticles

2025

Treatment of leather industry wastewater using Azadirachta indica plant extract in combination with copper nanoparticles: an eco-friendly approach

2025

Fluorescence Properties of (E)-4-((2-fluorobenzylidene) amino) Benzenesulfonamide: Synthesis, Spectroscopic, Cyclic Voltammetry, Antibacterial, and Molecular Docking Studies

2025

A comprehensive review of cadmium removal by adsorptive mechanism from wastewater using carbon-based nanotubes

2025

Synthesis and Biological Evaluation of Thiazolyl–Pyrimidine Hybrids as Potential Antiproliferative Agents With Molecular Docking Insights

2025

Multifunctional Characterization of a Fluorescent Schiff Base: DFT, Topology, Non-linear Optical Properties and Docking of (E)-1-(2,4-dichlorophenyl)-N-(6-methylbenzo[d]thiazol-2-yl)ethan-1-imine

2025

Development of self-healing butterfly pea flowers extract-containing thermochromic alginate hydrogel for anticounterfeiting applications

2025

Unravelling Adsorption and Interaction of Synthesized Chlorinated Cyclic Imide Derivative on the Corrosion of C-Steel in H₂SO₄ Solution: Experimental Control and Mathematical Calculations

2025

Synthesis, photoluminescence properties, solvent effect in molecular structure level, topology, and docking studies on Sulfa drug derivative

2025

Novel thiazole derivatives as effective anti-cancer agents against human osteosarcoma cell line (SaOS-2): Microwave-assisted one-pot three-component synthesis, in vitro anti-cancer studies, and in silico investigations

2025

Identification of pharmacophore synergism for optimization of estrogen receptor beta binders for hormone dependent forms of breast cancer

2025

Codon usage bias and nucleotide bias are not influenced by the 5′ flanking but by 3′ and intronic region composition in SCID-associated genes

2025

Challenges and Perspectives of Green Nanotechnology

2025

Synergizing GA-XGBoost and QSAR modeling: Breaking down activity cliffs in HDAC1 inhibitors

2024

Synthesis, Antibacterial, Anti-Biofilm Properties, and Docking Study of Indeno[1,2-b]Pyridin-5-One Derivatives

2024

Computational exploration of acefylline derivatives as MAO-B inhibitors for Parkinson’s disease: insights from molecular docking, DFT, ADMET, and molecular dynamics approaches

2024

Cheminformatics approaches to predict the bioactivity and to discover the pharmacophoric traits crucial to block NF-κB

2024

From Rings to Remedies: Investigating the Structure-Activity Relationship of Macrocyclic Anticancer Agents

2024

Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery

2023

Application of New Sodium Vinyl Sulfonate-co-2-Acrylamido-2-methylpropane Sulfonic Acid Sodium Salt&amp;mdash;Magnetite Cryogel Nanocomposites for Fast Methylene Blue Removal from Industrial Waste Water

2018

A patent review of VEGFR-2 inhibitors: an update (2022 – present)

2026

Electrospun alumina nanofiber-reinforced and silica-glazed polyester resin nanocomposites for multifunctional ceramic coatings

2026

Multifaceted experimental-theoretical insights into the anticorrosion potency of Punica granatum peel extract on carbon- and stainless-steel in 1M H2SO4 solution: Green inhibition approaches

2026

Impact of industrial wastewater on heavy metal contamination in agricultural soils and associated health risks

2026

Nanoremediation of arsenic from contaminated water by new generation graphene-based nanomaterials: a comprehensive review

2026

Cost-effective and environmentally friendly corrosion inhibition of mild steel in HCl using 1,4-diaminoanthraquinone

2025

RETRACTED: Atta et al. Functionalization of Magnetite Nanoparticles as Oil Spill Collector. Int. J. Mol. Sci. 2015, 16, 6911–6931

2025

RETRACTED: Atta et al. Synthesis of Environmentally Friendly Highly Dispersed Magnetite Nanoparticles Based on Rosin Cationic Surfactants as Thin Film Coatings of Steel. Int. J. Mol. Sci. 2014, 15, 6974–6989

2025

Synthesis of Pyrido[2,3‐d]Azolopyrimidinones: Design and Epidermal Growth Factor Receptor‐Targeted Molecular Docking Toward Novel Anticancer Leads

2025

Design, Synthesis, Cytotoxicity Assessment, and Molecular Docking of Novel Triazolopyrimidines as Potent Cyclin‐Dependent Kinase 4 Inhibitors

2025

Catalytic multicomponent synthesis of imidazopyrimidine derivatives: an updated review

2025

Regioisomeric polyether-linked bis-hydrazothiazoles: architecture as cancer terminators in liver carcinoma <i>via</i> apoptosis

2025

Asymmetric Organocatalytic Oxidative Michael addition–Electrocyclization Cascade towards the Enantioselective Dihydroisoindole-triones

2025

Synthesis, Absorption and Emission Behaviour, Solvation, AIM, Topology, and Docking Studies on 4-(((perfluorophenyl) methylene)amino)-N-(thiazol-2-yl) Benzene Sulfonamide

2025

Corrigendum to “Thiazolidine Derivatives as Promising Prostate Cancer Agents: Design, Synthesis, In Vitro Evaluation, DFT, ADME, POM, Docking, and Toxicity Studies” [Journal of Molecular Structure, 1340 (2025) 142544]

2025

Exploring the toxicological and beneficial effects of 4,5,6-Trimethoxy-2,3-diphenyl indole on Labeo rohita fingerlings

2025

PyDescriptorC*: A Descriptor Calculation Tool for Decoding Chirality Cliffs and Revealing Hidden Patterns in Drug Discovery

2025

Comparative pharmacological studies on novel green-synthesized nano-zero-valent aluminum

2025

Design, Synthesis and Molecular Docking Study of Piperazine-Linked Imidazo[2,1-B]Thiazole Derivatives as Potent Anticancer, Antioxidant and Anti-Inflammatory Agents

2025

Novel N-alkoxymethyl theophylline conjugates: Synthesis, crystal structure, and multi-targeted anticancer evaluations against breast cancer

2025

Author Correction: Multi-target in-silico modeling strategies to discover novel angiotensin converting enzyme and neprilysin dual inhibitors

2024

In silico study to recognize novel angiotensin-converting-enzyme-I inhibitors by 2D-QSAR and constraint-based molecular simulations

Journal of Biomolecular Structure and Dynamics · 2024 · journal article

Exploring the Structural Diversity of Novel 3-Substituted Coumarins as Potent Inhibitors of Tumor-Associated Carbonic Anhydrases: Expanding the Pharmacological Space for Anticancer Drug Discovery

2024

Acetic acid mediated Michael-addition/cyclization cascade sequence of cyclic diones and enones; A convenient, proficient, and eco-friendly access to the fused dihydropyrans

2023

CCDC 1855733: Experimental Crystal Structure Determination

2023

CCDC 1855732: Experimental Crystal Structure Determination

2023

CCDC 1855734: Experimental Crystal Structure Determination

2023

Maximizing the extraction yield of plant gum exudate using response surface methodology and artificial neural networking and pharmacological characterization

2023

Leveraging nitrogen occurrence in approved drugs to identify structural patterns

2023

Mechanistic QSAR analysis to predict the binding affinity of diverse heterocycles as selective cannabinoid 2 receptor inhibitor

2023

QSAR modeling approaches to identify a novel ACE2 inhibitor that selectively bind with the C and N terminals of the ectodomain

2023

QSAR analysis of sodium glucose co–transporter 2 (SGLT2) inhibitors for anti-hyperglycaemic lead development

2021

A SIMPLE SYNTHESIS, OF SOME NOVEL BI-THIAZOLES AS ANTI-TUMOR AGENTS

2020