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Suraj N. Mali

D.Y. Patil UniversityIN
ORCID0000-0003-1995-136X
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33

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Citations
3,941

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Publications
226

About

Email: mali.suraj1695@gmail.com ; surajmali1695@gmail.com [1] Suraj Mali formerly worked at Dr. Reddys Laboratories, Hyderabad as an Analytical Scientist and previously studied at the Department of Pharmaceutical Science and Technology, Institute of Chemical Technology, Mumbai. [2] He is a reviewer of the Journal of heterocyclic chemistry, Nature Scientific Reports, SAR and QSAR in Environmental Research, Chemical Biology & Drug Design, ACS Omega, and Medicinal Chemistry Research. He is currently selected as Bentham Science Brand Ambassador for the years 2019-2020. [3] He has 130+ Publications in International Journals with an H index of 28, i10:41, with 1551+ citations. [4] He has already been Awarded "Institute of Chemical Technology, ICT's Masters Best Thesis Aditya Birla Award-2019". [5] He has expertise in various areas of research such as molecular modeling, synthetic chemistry, Phytochemistry, Pharmacology, and analytics. The research interest ranges from projects dealing with computer-assisted drug design, QSAR, Biomolecular Simulations, Drug screening, Drug development, and Synthesis of compounds of medicinal value and related compounds (impurity standards) along with the structure elucidation and characterization. [6] He has recent publications in 'Nature Scientific Reports, titled, Identification of hydantoin based decaprenylphosphoryl-β-d-ribose oxidase (DprE1) inhibitors as antimycobacterial agents using computational tools'.

Research areas

  • Chemistry
  • Medicine
  • Biology
  • Organic chemistry
  • Biochemistry

Publications (226)

Sorted by most cited.

  1. Computational Studies on Imidazo[1,2-a] Pyridine-3-Carboxamide Analogues as Antimycobacterial Agents: Common Pharmacophore Generation, Atom-based 3D-QSAR, Molecular dynamics Simulation, QikProp, Molecular Docking and Prime MMGBSA Approaches

    Open Pharmaceutical Sciences Journal2018journal article

    View DOI
    68 cites

  2. Molecular Modeling Approaches to Investigate Essential Oils (Volatile Compounds) Interacting with Molecular Targets

    Essential Oils1970book chapter

    View DOI
    27 cites

  3. Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents

    Scientific Reports2025journal article

    View DOI
    4 cites

  4. Molecular Docking, Dynamics, and Cytotoxicity Assessment of Pyrazolo[1,5‐ <i>a</i> ]pyrimidine Derivatives Against Breast Cancer

    2025

    View DOI
    1 cites

  5. Synthesis of New Pyrazolo Pyrimidine Disazo Dyes, Theoretical and Experimental Comparison of their Characteristic Properties and in silico Prediction of their Possible Antibacterial Activity

    Journal of Computational Biophysics and Chemistry2026journal article

    View DOI
    0 cites

  6. Synthesis, Structural Elucidation, Supramolecular Assembly Exploration and DFT Study of a New Ketohydrazone Derivative

    Journal of Computational Biophysics and Chemistry2026journal article

    View DOI
    0 cites

  7. Synthesis, anticancer activity, molecular docking and DFT studies of new semicarbazide derivatives from clopidogrel as enolase-1 inhibitors

    Journal of Molecular Structure2026journal article

    View DOI
    0 cites

  8. Selective Targeting of SARS-CoV-2 Spike Protein by Isatin-Hydrazide Hybrids: Synergistic In vitro and Molecular Dynamics Approaches

    Current Topics in Medicinal Chemistry2026journal article

    View DOI
    0 cites

  9. Discovery of 2-(2-benzylidenehydrazinyl)thiazole derivatives with potent antimicrobial and antibiofilm activity

    Journal of Molecular Structure2026journal article

    View DOI
    0 cites

  10. Bioactivity Profiling of Coronarin A and Villosin Isolated From <i>Hedychium coronarium</i> J. Koenig: Acaricidal, Nematicidal, and Antifungal Potential

    Chemistry &amp; Biodiversity2026journal article

    View DOI
    0 cites

  11. Synthesis, biological evaluation, molecular docking and molecular dynamic simulation studies of new 1,3,4-thiadiazole and 1,2,4-triazole derivatives as enolase-1 inhibitors

    Journal of Molecular Structure2026journal article

    View DOI
    0 cites

  12. Piperidinyl Linked Pyrazole Chalcones as Potent Antitubercular Candidates: Experimental and Computational Study

    Journal of Molecular Structure2026journal article

    View DOI
    0 cites

  13. Development of Substituted 2‐(2‐(Phenyl)hydrazono)‐5,5‐Dimethylcyclohexane‐1,3‐diones as Possible COX‐2 Inhibitors

    ChemistrySelect2026journal article

    View DOI
    0 cites

  14. Synthesis, Characterization, Molecular Docking, and DFT Studies of 2,3,5-Trisubstituted-1,3,4-Oxadiazol-3(2H)-yl Methanone Derivatives

    Journal of Computational Biophysics and Chemistry2026journal article

    View DOI
    0 cites

  15. Anti-inflammatory activity of Silver Nanoparticles (AgNPs): An Updated Systematic review from in vivo, and in vitro studies

    Inflammopharmacology2026journal article

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    0 cites

  16. Anticancer potential of 1,2,3-triazole-tethered isonicotinate hybrids: Synthesis, in-silico studies, in-vitro studies and MD simulation

    Journal of Molecular Structure2026journal article

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    0 cites

  17. Synthesis, biological evaluation, molecular docking and MD simulation studies of some new picolinohydrazide derivatives as cholinesterase inhibitors

    Journal of Molecular Structure2026journal article

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    0 cites

  18. Synthesis, Spectral Characterization, and Biological Evaluation of 2-(1-(4-(1H-Imidazol-1-yl)phenyl)ethylidene)hydrazineyl)-4-arylthiazoles: Antibacterial, Antifungal, Molecular Docking, and DFT Studies

    Journal of Molecular Structure2025journal article

    View DOI
    0 cites

  19. Synthesis, Spectroscopic Characterization, Structural Analysis, Antimycobacterial Study, Molecular Docking, DFT, and ADME Studies of Novel Hybrid Pyrrole–Pyrazole–Piperazine Chalcone

    ACS Omega2025journal article

    View DOI
    0 cites

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

    Journal of Biomolecular Structure and Dynamics2025journal article

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    0 cites

  21. Therapeutic Bioactivities and Chemical Composition Analysis of Rhizome Oleoresin of Hedychium coronarium Collected from Uttarakhand, India

    Combinatorial Chemistry & High Throughput Screening2025journal article

    View DOI
    0 cites

  22. In Silico Molecular Docking and Molecular Dynamics Analysis of Antimicrobial Triazole Derivatives: Insights from Synthesis, Computational and In Vitro Studies

    Combinatorial Chemistry & High Throughput Screening2025journal article

    View DOI
    0 cites

  23. Synthesis, Biological Evaluation and Molecular Docking Studies of Novel 4‐Propylsulfonylpiperazines‐Based Thiosemicarbazones as Ecto‐5′‐Nucleotidase and NTPDase Inhibitors

    Archiv der Pharmazie2025journal article

    View DOI
    0 cites

  24. From Past to Present: Gold Nanoparticles (AuNPs) in Daily Life─Synthesis Mechanisms, Influencing Factors, Characterization, Toxicity, and Emerging Applications in Biomedicine, Nanoelectronics, and Materials Science

    ACS Omega2025journal article

    View DOI
    0 cites

  25. Design, Synthesis, Computational Studies and Evaluation of Novel Hybrid Bipyrimidine Analogues for Anticancer Activity against MCF-7 and A549 Cell Lines

    Journal of Computational Biophysics and Chemistry2025journal article

    View DOI
    0 cites

  26. Green Synthesis of Pyrazole Linked Thiazole Derivatives With Enhanced Anti‐Breast Cancer Activity: Water Extract of Banana Peel‐Mediated Protocol, Anticancer Screening, Epidermal Growth Factor Receptor Inhibition, In Silico Absorption–Distribution–Metabolism–Excretion and Density Functional Theory Calculations

    Chemistry & Biodiversity2025journal article

    View DOI
    0 cites

  27. Transdermal delivery of antibacterial peptides in the management of methicillin-resistant Staphylococcus aureus

    Current Opinion in Pharmacology2025journal article

    View DOI
    0 cites

  28. Phytochemistry, pharmacological insights, and food science applications of natural bioactive compounds from <i>Ocimum</i> species with a focus on essential oils

    Food Frontiers2025journal article

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    0 cites

  29. Thiazole derivatives as promising antimicrobial and antioxidant agents: insights from synthesis, bioactivity, and computational studies

    Journal of Sulfur Chemistry2025journal article

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    0 cites

  30. Design, Synthesis, In Vitro, and In Silico Studies of 5‐(Diethylamino)‐2‐Formylphenyl Naphthalene‐2‐Sulfonate Based Thiosemicarbazones as Potent Anti‐Alzheimer Agents

    Archiv der Pharmazie2025journal article

    View DOI
    0 cites

  31. Synthesis, Anti‐Alzheimer Evaluation and In Silico Study of 4‐Methoxyphenyl)Sulfonyl Indole Hybrid Thiosemicarbazones

    Archiv der Pharmazie2025journal article

    View DOI
    0 cites

  32. Essential oils from Brazilian plants: A literature analysis of anti-inflammatory and antimalarial properties and <i>in silico</i> validation

    Open Chemistry2025journal article

    View DOI
    0 cites

  33. Silver Nanoparticles (AgNPs) as a Double-Edged Sword: Synthesis, Factors Affecting, Mechanisms of Toxicity and Anticancer Potentials—An Updated Review till March 2025

    Biological Trace Element Research2025journal article

    View DOI
    0 cites

  34. A Novel Xanthene-Containing Compound: Crystal Structure, Computational Study and Investigation of Non-Optical Properties

    Journal of Computational Biophysics and Chemistry2025journal article

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    0 cites

  35. Design, synthesis, structural characterization, in vitro anticancer activity, and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives

    Chemical Physics Impact2025journal article

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    0 cites

  36. Synthesis, antifungal activity, molecular docking and DFT analysis of new (E)-4-(4-aryl)-2-(2-(1-(2,4-dimethoxyphenyl)ethylidene)hydrazineyl)thiazoles: An integrated experimental and theoretical study

    Journal of Molecular Structure2025journal article

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    0 cites

  37. Targeting PI3K/AKT/mTOR signalling pathway in non-small-cell lung carcinoma: Exploring promising bioactive natural compounds as anti-cancer agents

    Chemical Physics Impact2025journal article

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    0 cites

  38. Unveiling the Ameliorative Effects of Phyto-selenium Nanoparticles (PSeNPs) on Anti-hyperglycemic Activity and Hyperglycemia Irradiated Complications

    BioNanoScience2025journal article

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    0 cites

  39. Design, synthesis, biological evaluation, and computational insights of 2-(Aryl)benzo[d]imidazo[2,1-b]thiazole-7-sulfonamide derivatives as potent antitubercular and antibacterial agents

    BMC Chemistry2025journal article

    View DOI
    0 cites

  40. Exploring 5-Nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide (5-NPIC) Derivatives as Anticancer Agents: Synthesis, Docking and Molecular Dynamics Insights

    Journal of Computational Biophysics and Chemistry2025journal article

    View DOI
    0 cites

  41. Silver Nanoparticles (AgNPs) as Potential Antiviral Agents: Synthesis, Biophysical Properties, Safety, Challenges and Future Directions─Update Review

    Molecules2025journal article

    View DOI
    0 cites

  42. Synthesis, in vitro, and in silico studies of 7-fluorochromone based thiosemicarbazones as α-glucosidase inhibitors

    Scientific Reports2025journal article

    View DOI
    0 cites

  43. Bio-Based Alkyd–Polyesteramide–Polyurethane Coatings from Castor, Neem, and Karanja Oils with Inherent Antimicrobial Properties for Enhanced Hygiene

    Coatings2025journal article

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    0 cites

  44. Silver Nanoparticles (AgNPs): Comprehensive Insights into Bio/Synthesis, Key Influencing Factors, Multifaceted Applications, and Toxicity─A 2024 Update

    ACS Omega2025journal article

    View DOI
    0 cites

  45. A Comprehensive Review on Immunoregulatory Effects of Phytochemicals

    Current Drug Discovery Technologies2025journal article

    View DOI
    0 cites

  46. Curcumin-integrated biopolymer films for active packaging: current trends and future directions

    Chemical Papers2025journal article

    View DOI
    0 cites

  47. Design, synthesis, in-vitro and in-silico studies of novel N-heterocycle based hydrazones as α-glucosidase inhibitors

    Bioorganic Chemistry2025journal article

    View DOI
    0 cites

  48. Nanobots: A Revolutionary Technology in the Development of Pharmaceuticals

    BioNanoScience2025journal article

    View DOI
    0 cites

  49. Potential Antimicrobial properties of cytosine β-D-riboside derivatives through molecular dynamics and molecular docking exploration with bacterial and fungal proteins

    Aspects of Molecular Medicine2025journal article

    View DOI
    0 cites

  50. Synergizing GA-XGBoost and QSAR modeling: Breaking down activity aliffs in HDAC1 inhibitors

    Journal of Molecular Graphics and Modelling2025journal article

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    0 cites

  51. A review on efficacy of phytochemicals in the treatment of trypanosomiasis

    Medicinal Chemistry Research2025journal article

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    0 cites

  52. Investigating the role of natural flavonoids in VEGFR inhibition: Molecular modelling and biological activity in A549 lung cancer cells

    Journal of Molecular Structure2025journal article

    View DOI
    0 cites

  53. One-Pot multicomponent synthesis of novel pyrazole-linked thiazolyl-pyrazolines: Molecular docking and cytotoxicity assessment on breast and lung cancer cell-lines

    Journal of Molecular Structure2025journal article

    View DOI
    0 cites

  54. Synthesis, spectroscopic characterization, DFT analysis, antibacterial, antifungal, antioxidant, molecular docking, and ADME study of 3,4-dihydro-2H-napthalen-1-one tagged chalcone derivatives

    Journal of Molecular Structure2025journal article

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    0 cites

  55. A Comprehensive Insight into the Phytochemistry, Pharmacology, and Therapeutic Potential of Digitalis purpurea L.

    Asian Journal of Organic Chemistry2025journal article

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    0 cites

  56. Design, synthesis, in vitro, and in silico studies of 4-fluorocinnamaldehyde based thiosemicarbazones as urease inhibitors

    Scientific Reports2025journal article

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    0 cites

  57. Synthesis, Antibacterial, Antifungal, Antioxidant, DFT, Molecular Docking, and ADME Study of Two New Thiazole-Based Derivatives Featuring Nitrophenyl and Benzonitrile Functionalities

    Journal of Molecular Structure2025journal article

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    0 cites

  58. Microwave and ultrasound-assisted green protocols for 5-methylthiazole induced Betti bases: molecular docking, in-silico pharmacokinetics, and anticancer activity studies

    Green Chemistry Letters and Reviews2024journal article

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    0 cites

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

    Journal of Taibah University for Science2024journal article

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    0 cites

  60. Methyl Eugenol: Potential to Inhibit Oxidative Stress, Address Related Diseases, and Its Toxicological Effects

    Future Integrative Medicine2024journal article

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    0 cites

  61. Pregnancy Loss, Oropouche Virus and the Lessons from Pernambuco, Brazil

    Infez Med2024journal article

    0 cites

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

    Chemical Physics Impact2024journal article

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    0 cites

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

    Chemical Physics Impact2024journal article

    View DOI
    0 cites

  64. Cobalt(II) Complex Constructed from Pyrazinecarboxamide and Aromatic Carboxylic Acid: Synthesis, Single Crystal XRD Along with Computational Study

    Journal of Computational Biophysics and Chemistry2024journal article

    View DOI
    0 cites

  65. Investigation of Novel Thiazolin-2,4-diones: Synthesis, Biological Evaluation, and Docking Studies for Enhanced Insights

    Russian Journal of Bioorganic Chemistry2024journal article

    View DOI
    0 cites

  66. Synthesis, structure, DFT study and molecular docking inspection of spirobi[hexahydropyrimidine]-diones derivative

    Chemical Physics Impact2024journal article

    View DOI
    0 cites

  67. Biogenic Nanoparticles as Safer Alternatives for Gastric Ulcers: An Update on Green Synthesis Methods, Toxicity, and Their Efficacy in Controlling Inflammation

    Biological Trace Element Research2024journal article

    View DOI
    0 cites

  68. Recent Progress in Synthetic and Natural Catechol-O-methyltransferase Inhibitors for Neurological Disorders

    ACS Omega2024journal article

    View DOI
    0 cites

  69. Unveiling promising bioactives for breast cancer: a novel approach for herbal-based drug discovery

    Phytochemistry Reviews2024journal article

    View DOI
    0 cites

  70. Reviewing the Synthesis and Clinical Application of FDA-approved Anticancer Medications

    Current Topics in Medicinal Chemistry2024journal article

    View DOI
    0 cites

  71. Acidulated Soapstock as a Carbon Source for the Production of Mannosylerythritol Lipids by Pseudozyma antarctica ATCC 2706

    Applied Sciences2024journal article

    View DOI
    0 cites

  72. Design, synthesis, QSAR modelling and molecular dynamic simulations of N-tosyl-indole hybrid thiosemicarbazones as competitive tyrosinase inhibitors

    Scientific Reports2024journal article

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    0 cites

  73. Exploring phytochemistry, antioxidant capacity, and biological potential of essential oils obtained from Euphorbiaceae species

    Phytochemistry Reviews2024journal article

    View DOI
    0 cites

  74. Synthesis, In Vitro and In Silico Evaluation of 3-(4, 5-Diphenyl-4H-1,2,4-triazol-3-yl)pyridine Derivatives As Potential Antimicrobial Agents

    Russian Journal of Bioorganic Chemistry2024journal article

    View DOI
    0 cites

  75. Extraction of essential oil from Radhuni (Carum roxburghianum) via novel techniques with Process intensification and characterization

    Letters in Applied NanoBioScience2024journal article

    0 cites

  76. Morpholine-tethered Novel Hydrazones as Promising Non-peptidic Prolyl Oligopeptidase (POP) Inhibitors: Synthesis In Vitro and In Silico Studies

    Current Medicinal Chemistry2024journal article

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    0 cites

  77. Studies on N-(6-Indazolyl) benzenesulfonamide Derivatives as Potential Anticancer Agents: Integrating Synthesis, In silico Docking, and Molecular Dynamics Simulations

    Journal of Computational Biophysics and Chemistry2024journal article

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    0 cites

  78. Development of curcumin integrated smart pH indicator, antibacterial, and antioxidant waste derived Artocarpus lakoocha starch-based packaging film

    International Journal of Biological Macromolecules2024journal article

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    0 cites

  79. Hydrazide–Hydrazones as Potential Antitubercular Agents: An Overview of the Literature (1999–2023)

    SynOpen2024journal article

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    0 cites

  80. In Vitro and In Silico Evaluation of 2-(1H-Benzo[d]imidazol-2-yl)-3-(4-(piperazin-1-yl)phenyl)propanenitrile as Epidermal Growth Factor Receptor Tyrosine Kinase Inhibitors

    Russian Journal of Bioorganic Chemistry2024journal article

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    0 cites

  81. Studies on chlorophenyl, thiophenyl, and biphenyl clubbed tetrahydro bipyrazole carbaldehydes: synthesis, antimicrobial and antioxidant activity, SAR study, in-silico pharmacokinetics, toxicity, and molecular modeling

    Chemical Physics Impact2024journal article

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    0 cites

  82. Synthesis of the chromone‐thiosemicarbazone scaffold as promising α‐glucosidase inhibitors: An in vitro and in silico approach toward antidiabetic drug design

    Archiv der Pharmazie2024journal article

    View DOI
    0 cites

  83. Synthesis, Antioxidant, Antimicrobial Activities and Molecular Modeling analysis of some 5-Nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide Derivatives: Docking, SAR, Toxicity and Molecular Dynamics Analysis

    Chemical Physics Impact2024journal article

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    0 cites

  84. Synthesis, biological evaluation, and molecular modelling of substituted thiazolyl thiourea derivatives: A new class of prolyl oligopeptidase inhibitors

    International Journal of Biological Macromolecules2024journal article

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    0 cites

  85. Analysis of Chemical Composition, Antioxidant Activity, and Toxicity of Essential Oil from Virola sebifera Aubl (Myristicaceae)

    Molecules2024journal article

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    0 cites

  86. An Ethnopharmacological Survey on Medicinally Important Plants of Genus Salvia

    Combinatorial Chemistry &amp; High Throughput Screening2024journal article

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    0 cites

  87. Molecular Hybrid Design, Synthesis, In Vitro Cytotoxicity, In Silico ADME and Molecular Docking Studies of New Benzoate Ester-Linked Arylsulfonyl Hydrazones

    Molecules2024journal article

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    0 cites

  88. Imidazo[1,2-a]pyridine-appended chalcone and Schiff base conjugates: synthetic, spectrophotometric, biological, and computational aspects

    Chemical Physics Impact2024journal article

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    0 cites

  89. Structural, dynamic behaviour, in-vitro and computational investigations of Schiff’s bases of 1,3-diphenyl urea derivatives against SARS-CoV-2 spike protein

    Scientific Reports2024journal article

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    0 cites

  90. Catalyst-Free, One-Pot, Three-Component Synthesis of 5-Amino-1,3-diphenyl-1H-pyrazole-4-carbonitriles in Green Media, and Evaluation of Their Biological Activities

    Russian Journal of Bioorganic Chemistry2024journal article

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    0 cites

  91. From lab to nature: Recent advancements in the journey of gastroprotective agents from medicinal chemistry to phytotherapy

    European Journal of Medicinal Chemistry2024journal article

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    0 cites

  92. In Vivo and In Silico Molecular Modeling Studies of Newly Synthesized Pyrazoles for Their Anti-Inflammatory and Analgesic Properties

    Journal of Computational Biophysics and Chemistry2024journal article

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    0 cites

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

    Chemical Physics Impact2024journal article

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    0 cites

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

    Chemical Physics Impact2024journal article

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    0 cites

  95. Synthesis, molecular docking and pharmacological evaluations of novel naphthalene-pyrazoline hybrids as new orally active anti-inflammatory agents

    Chemical Physics Impact2024journal article

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    0 cites

  96. Synthesis and antiproliferative evaluation of novel 3,5,8-trisubstituted coumarins against breast cancer

    Future Medicinal Chemistry2024journal article

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    0 cites

  97. Targeting SmCB1: Perspectives and Insights to Design Antischistosomal Drugs

    Current Medicinal Chemistry2024journal article

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    0 cites

  98. Inter-esterified blends of Palm kernel oil, Palm oil, Palm oil Fractions and their derivatives as low Trans and low-cost fats as potential cocoa butter substitutes

    Research Journal of Pharmacy and Technology2024journal article

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    0 cites

  99. Editorial: Investigation of the biological properties of natural products using experimental approaches and in silico methods

    Frontiers in Chemistry2024journal article

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    0 cites

  100. Antifibromyalgic Activity of Phytomolecule Niranthin: In-Vivo Analysis, Molecular Docking, Dynamics and DFT

    Journal of Computational Biophysics and Chemistry2024journal article

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    0 cites

  101. A decade review of analysis of essential oils from genus Artocarpus: Its phytochemistry and pharmacology

    Pharmacological Research - Natural Products2024journal article

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    0 cites

  102. Carbonylbis(hydrazine‐1‐carbothioamide) derivatives as a new class of α‐glucosidase inhibitors and their mechanistic insights via molecular docking and dynamic simulations

    Archiv der Pharmazie2024journal article

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    0 cites

  103. Efficient Silica-OSO3H (SSA)-Catalyzed One-Pot Multicomponent Synthesis of 1,2,4,5-Tetrasubstituted 1H-Imidazoles: Molecular Docking, Antibacterial Activity, and Plausible Mechanism

    Russian Journal of Organic Chemistry2024journal article

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    0 cites

  104. Synthesis of chromone-based thiosemicarbazone as selective chemosensor for cyanide ion and its DFT calculation studies

    Supramolecular Chemistry2024journal article

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    0 cites

  105. Chemical Composition of <i>Piper nigrum</i> L. Cultivar Guajarina Essential Oils and Their Biological Activity

    Molecules2024journal article

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    0 cites

  106. Computational studies and structural insights for discovery of potential natural aromatase modulators for hormone-dependent breast cancer

    BioImpacts2024journal article

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    0 cites

  107. Development of Orally Active Anti-Inflammatory Agents: In Vivo and In Silico Analysis of Naphthalene-Chalcone Derivatives Based on 2-Acetyl-6-Methoxy Naphthalene

    Chemical Physics Impact2024journal article

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  108. Molecular Docking, QSAR, and ADME Studies of Some Pyrrolo[1, 2-a] benzimidazole-based quinones as Novel Topoisomerase 2 beta (TOP2β) Inhibitors

    Chemical Physics Impact2024journal article

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  109. New 2-Chloroimidazo[1,2-a]pyridine induced Schiff bases: synthesis, characterization, antimicrobial and A-498 and A-549 anticancer activity, molecular modeling, in-silico pharmacokinetics, and DFT studies

    Chemical Physics Impact2024journal article

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  110. Structure-based drug design for Protein Arginine Deiminase Type IV (PAD4) receptor: Chemoinformatics Approach

    Chemical Physics Impact2024journal article

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  111. Synthesis, crystal structure investigation, and theoretical approaches to discover potential 6-bromo-3-cyanocoumarin as a potent inhibitor MetAP (methionine aminopeptidase) 2

    Chemical Physics Impact2024journal article

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

    Journal of Taibah University for Science2023journal article

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  113. Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer

    Journal of Biomolecular Structure and Dynamics2023journal article

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  114. MeltSerts technology (brinzolamide ocular inserts via hot-melt extrusion): QbD-steered development, molecular dynamics, in vitro, ex vivo and in vivo studies

    International Journal of Pharmaceutics2023journal article

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  115. Synthesis, Characterization, DFT, and In Silico Investigation of Two Newly Synthesized β-Diketone Derivatives as Potent COX-2 Inhibitors

    Bioengineering2023journal article

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  116. Unveiling the Synthesis and Photophysical Properties of 2,2′-[Iminobis(2,1-ethanediyliminomethylene)]diphenol and Its Zinc Complexes

    Engineering Proceedings2023conference paper

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  117. Theoretical and Experimental Investigations for Identification of Anaphylactic Lymphoma Kinase inhibitors

    Physical Chemistry Research2023journal article

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  118. Valorization of Rice Bran Fatty Acid Distillate: A Green Approach to Ethanol-Based Biodiesel Production Using Eversa® Transform as a Recyclable Catalyst

    Physical Chemistry Research2023journal article

    0 cites

  119. Synthesis, In-Silico, In Vitro and DFT Assessments of Substituted Imidazopyridine Derivatives as Potential Antimalarials Targeting Hemoglobin Degradation Pathway

    Journal of Computational Biophysics and Chemistry2023journal article

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  120. An efficient one-pot multicomponent, Amberlite IR120(H) catalyzed microwave-assisted synthesis of 1,2,4,5-tetrasubstituted-1 <i>H</i> -imidazoles: Plausible mechanism and antibacterial evaluation

    Synthetic Communications2023journal article

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  121. One-Pot Synthesis of Knoevenagel Condensation Products Using Boric Acid as a Catalyst

    Engineering Proceedings2023journal article

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  122. Synthesis, Computational, and In Vitro Antimycobacterial Studies on Benzofuran based Sulphonamide Derivatives (Part II)

    Russian Journal of Bioorganic Chemistry2023journal article

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  123. Synthesis, biological evaluation and molecular modelling of 3-Formyl-6-isopropylchromone derived thiosemicarbazones as α-glucosidase inhibitors

    Bioorganic Chemistry2023journal article

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  124. In Silico Studies, Design and Synthesis of Novel Fused Pyrimidine Derivatives as a DNA Gyrase Inhibitor and Antibacterial Activity Against Quinolone Resistant Escherichia Coli

    Journal of Computational Biophysics and Chemistry2023journal article

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  125. Chemical Composition, Preliminary Toxicity, and Antioxidant Potential of Piper marginatum Sensu Lato Essential Oils and Molecular Modeling Study

    Molecules2023journal article

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  126. Extensive Multiple 2D-/3D-QSAR Modeling, Molecular Docking and Pharmacophoric Approaches for Piperazinylquinoline Derivatives as Respiratory Syncytial Virus Fusion Inhibitors

    Recent Advances in Anti-Infective Drug Discovery2023journal article

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  127. Synthesis, Characterization, ‘ADMET-SAR’ Prediction, DPPH Assay, and Anti-Mycobacterium Study of 4-[(substituted benzyl) amino]benzo hydrazides and its Hydrazones as the Acyl-CoA Carboxylase, AccD5 Inhibitors

    Current Computer-Aided Drug Design2023journal article

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