789 results on '"Patel, Harun"'
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2. In silico Discovery of Dual Ligands Targeting MAO-B and AA2AR from African Natural Products Using Pharmacophore Modelling, Molecular Docking, and Molecular Dynamics Simulations
3. Mycobacterial FtsZ and inhibitors: a promising target for the anti-tubercular drug development
4. LC–MS profiling, in vitro and in silico C-ABL kinase inhibitory approach to identify potential anticancer agents from Dalbergia sissoo leaves
5. Inhibition of monoamine oxidases and neuroprotective effects: chalcones vs. chromones
6. Screening of Phytocompounds for Identification of Prospective Histone Deacetylase 1 (HDAC1) Inhibitor: An In Silico Molecular Docking, Molecular Dynamics Simulation, and MM-GBSA Approach
7. Development of novel thiazole-based hybrids as DNA gyrase inhibitors: design, synthesis, in silico and in vitro antibacterial evaluation
8. Design and synthesis of pyrrolo[2,3-d]pyrimidine linked hybrids as α-amylase inhibitors: molecular docking, MD simulation, ADMET and antidiabetic screening
9. Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy
10. Microwave produced 8-methyl-1,2,4,8-tetraazaspiro[4.5]dec-2-en-3-amine derivatives: their in vitro and in silico analysis
11. Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DNA gyrase inhibition
12. A Comprehensive Study to Unleash the Putative Inhibitors of Serotype2 of Dengue Virus: Insights from an In Silico Structure-Based Drug Discovery
13. From challenges to solutions: A review of fourth-generation EGFR tyrosine kinase inhibitors to overcome the C797S triple mutation in non-small cell lung cancer
14. Catalytic Lysine745 targeting strategy in fourth-generation EGFR tyrosine kinase inhibitors to address C797S mutation resistance
15. Synthesis, antimicrobial activity, molecular docking and MD simulation studies, in silico ADME investigations and thermo-acoustic studies of heterocyclic dihydropyrimidine substituted 1,3,4-thiadiazole scaffolds
16. Structural toxicity relationship (STR) of linezolid to mitigate myelosuppression and serotonergic toxicity
17. Design, synthesis, molecular docking, dynamics simulations and antiviral activities of quinoline derivatives
18. A facile and efficient one-pot procedure for the synthesis of 2-amino-4,8-dihydropyrano[3,2-b]pyran-3-carbonitriles in PEG-400 and glycerol
19. Synthesis, Structure, and In Vitro Pharmacological Evaluation of some New Pyrimidine-2-Sulfonamide Derivatives and Their Molecular Docking Studies on Human Estrogen Receptor Alpha and CDK2/Cyclin Proteins
20. Green nanotechnology for targeted drug delivery: UPLC-ESI-MS/MS, In vitro/ In silico Cytotoxic and Antibacterial Activity of Pimpinella anisum L. and Its Silver Nanoparticles
21. Exploring the synergistic therapeutic potential of Morus alba extract in tuberculosis: A computational analysis
22. Synthesis and evaluation of tryptanthrin derivatives as promising anticancer agents: In vitro, in silico, and SAR insights
23. Synthesis, optical properties, DNA, β-cyclodextrin interactions, and antioxidant evaluation of novel isoxazolidine derivative (ISoXD2): A multispectral and computational analysis
24. Exploring the structural activity relationship of the Osimertinib: A covalent inhibitor of double mutant EGFRL858R/T790M tyrosine kinase for the treatment of Non-Small Cell Lung Cancer (NSCLC)
25. “Design, synthesis, biological profile and molecular modeling and MD simulation studies of heterocyclic benzimidazole and thiazolidine-4-one based 5-arylidene analogues as prospective antimicrobial agents”
26. Isolation, characterization, and multimodal evaluation of novel glycolipid biosurfactant derived from Bacillus species: A promising Staphylococcus aureus tyrosyl-tRNA synthetase inhibitor through molecular docking and MD simulations
27. Cytotoxic and phytochemical screening of Solanum lycopersicum–Daucus carota hydro-ethanolic extract and in silico evaluation of its lycopene content as anticancer agent
28. Synthesis, optical properties, DNA, β-cyclodextrin interaction, hydrogen isotope sensor and computational study of new enantiopure isoxazolidine derivative (ISoXD)
29. Identification of dual-target isoxazolidine-isatin hybrids with antidiabetic potential: Design, synthesis, in vitro and multiscale molecular modeling approaches
30. Identification of novel 4-thiazolidinones as new TcaR inhibitors: Design, synthesis, molecular docking, MD simulation, ADMET and in vitro antibacterial evaluation
31. Design, docking, molecular dynamics, synthesis and antimicrobial studies on quinoline derivatives and some isosteres
32. In-vitro anticancer evaluation of newly designed and characterized tri/tetra-substituted imidazole congeners- maternal embryonic leucine zipper kinase inhibitors: Molecular docking and MD simulation approaches
33. Design and synthesis of novel 1,2,3-triazole linked hybrids: Molecular docking, MD simulation, and their antidiabetic efficacy as α-Amylase inhibitors
34. Halogenated class of oximes as a new class of monoamine oxidase-B inhibitors for the treatment of Parkinson’s disease: Synthesis, biochemistry, and molecular dynamics study
35. Quinacrine inhibits HIF-1α/VEGF-A mediated angiogenesis by disrupting the interaction between cMET and ABCG2 in patient-derived breast cancer stem cells
36. Phytochemical Investigation, In silico/In vivo Analgesic, and Anti-inflammatory Assessment of the Egyptian Cassia occidentalis L.
37. A structural approach to investigate halogen substituted MAO-B inhibitors using QSAR modeling, molecular dynamics, and conceptual DFT analysis
38. Synthesis, docking, and biological investigations of new coumarin-piperazine hybrids as potential antibacterial and anticancer agents
39. Fourth-Generation Allosteric EGFR Tyrosine Kinase Inhibitors to Combat the Drug Resistance Associated with Non-small Cell Lung Cancer (NSCLC)
40. Evaluation of oxindole derivatives as a potential anticancer agent against breast carcinoma cells: In vitro, in silico, and molecular docking study
41. Phytochemicals from Amberboa ramosa as potential DPP-IV inhibitors for the management of Type-II diabetes mellitus: Inferences from in-silico investigations
42. An in silico-in vitro antimalarial and antimicrobial investigation of newer 7-chloroquinoline based Schiff-bases
43. Essential oils as anticancer agents
44. Informatics and databases for phytochemical drug discovery
45. Application of density functional theory (DFT) and response surface methodology (RSM) in drug discovery
46. List of contributors
47. Pyrazolo-imidazolidinones: Synthesis, antimicrobial assessment and molecular modelling studies by molecular mechanic and quantum mechanic approach
48. Synthesizes, characterization, molecular docking and in vitro bioactivity study of new compounds containing triple beta lactam rings
49. Molecular modeling and DFT studies of diazenylphenyl derivatives as a potential HBV and HCV antiviral agents
50. Antihypertensive activity of roasted cashew nut in mixed petroleum fractions-induced hypertension: An in vivo and in silico approaches
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