189 results on '"Kumer, Ajoy"'
Search Results
2. Ligand-based drug design against Herpes Simplex Virus-1 capsid protein by modification of limonene through in silico approaches
3. In silico and in vitro prediction of new synthesized N-heterocyclic compounds as anti-SARS-CoV-2
4. Rhamnopyranoside Pivaloyl Esters as Black and White Fungus Inhibitors: Molecular Docking, Dynamics and ADMET Analysis
5. Alkaloids as drug leads in Alzheimer's treatment: Mechanistic and therapeutic insights
6. Global advances and smart innovations in supramolecular polymers
7. Exploration of Electronic Structure and Optical Properties Hafnium (IV) Oxide and Its 12% Si, Ge and Sn with Material Data Analysis by Computational Methods
8. Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of HfO2, Hf0.88Si0.12O2, Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 by computational and virtual screening
9. Recent perspective on the potential role of phytocompounds in the prevention of gastric cancer
10. Comparative studies of Ag3PO4, Ag2CO3, and Ag3VO4 as photocatalyst for wastewater treatment: A first-principles calculation
11. Theoretical and computational exploration of electronic structure, optical properties, open circuit voltage, and toxicity of perovskites solar Cell:(Cs2SiX6, X = Cl, Br, and I)
12. Synthesis, characterization, antibacterial activity of thiosemicarbazones derivatives and their computational approaches: Quantum calculation, molecular docking, molecular dynamic, ADMET, QSAR
13. Dual drug‐loaded polymeric mixed micelles for ovarian cancer: Approach to enhanced therapeutic efficacy of albendazole and paclitaxel
14. Synthesis, molecular docking, molecular dynamic, quantum calculation, and antibacterial activity of new Schiff base-metal complexes
15. Bilastine Based Drugs as SARS-CoV-2 Protease Inhibitors: Molecular Docking, Dynamics, and ADMET Related Studies
16. Decoding dynamic interactions between EGFR‐TKD and DAC through computational and experimental approaches: A novel breakthrough in lung melanoma treatment
17. Carbon nanomaterial-based electrochemical sensor in biomedical application, a comprehensive study
18. Interplay of precision therapeutics and MD study: Calocybe indica's potentials against cervical cancer and its interaction with VEGF via octadecanoic acid
19. Targeted inhibition of colorectal cancer proliferation: The dual‐modulatory role of 2,4‐DTBP on anti‐apoptotic Bcl‐2 and Survivin proteins
20. Investigation of catalytic effect on carbon-carbon bond formation by Baylis-Hillman (BH) reaction between (2/3/4)-nitro-arylaldehyde and alkylacrylates and computational approaches through DFT functional
21. Developing the amazing photocatalyst of ZnAg2GeSe4, ZnAg2Ge0.93Fe0.07Se4 and ZnAg2Ge0.86Fe0.14Se4 through the computational explorations by four DFT functionals
22. The effect of alkyl chain and electronegative atoms in anion on biological activity of anilinium carboxylate bioactive ionic liquids and computational approaches by DFT functional and molecular docking
23. Synthesis, computational and molecular docking study of some 2, 3-dihydrobenzofuran and its derivatives
24. Synthesis, characterization, antimicrobial activity and computational exploirations of ortho toludinium carboxylate ionic liquids
25. A Computational Investigation of Electronic Structure and Optical Properties of AlCu[O.sub.2] and Al[Cu.sub.0.96] [Fe.sub.0.04][O.sub.2]: A First Principle Approach
26. Investigating the binding affinity, molecular dynamics, and ADMET properties of 2,3-dihydrobenzofuran derivatives as an inhibitor of fungi, bacteria, and virus protein
27. Neuroendocrine and cellular mechanisms in stress resilience: From hormonal influence in the CNS to mitochondrial dysfunction and oxidative stress.
28. A drug design strategy based on molecular docking and molecular dynamics simulations applied to development of inhibitor against triple-negative breast cancer by Scutellarein derivatives
29. Anti-parasitic drug discovery against Babesia microti by natural compounds: an extensive computational drug design approach
30. Analysis of Crystallographic Structures and Properties of Silver Nanoparticles Synthesized Using PKL Extract and Nanoscale Characterization Techniques
31. Mechanistic inhibition of Monkeypox and Marburg virus infection by O-rhamnosides and Kaempferol-o-rhamnosides derivatives: a new-fangled computational approach
32. A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations
33. First-principles study of structural, electronic and optical properties of AgSbO3 and AgSb0.78Se0.22O3 photocatalyst
34. Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2.
35. In-silico investigations on the anticancer activity of selected 2-aryloxazoline derivatives against breast cancer.
36. Modified coptisine derivatives as an inhibitor against pathogenic Rhizomucor miehei, Mycolicibacterium smegmatis (Black Fungus), Monkeypox, and Marburg virus by molecular docking and molecular dynamics simulation-based drug design approach
37. Computational investigation of Scutellarein derivatives as an inhibitor against triple-negative breast cancer by Quantum calculation, and drug-designed approaches
38. Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2
39. In-silicoinvestigations on the anticancer activity of selected 2-aryloxazoline derivatives against breast cancer
40. First-principles calculations to investigate structural, optical and electronic properties of ZrO2, Zr0.93Si0.07O2 and Zr0.86Si0.14O2 for dye-sensitised solar cells applications.
41. Anti-lung cancer drug discovery approaches by polysaccharides: an in silico study, quantum calculation and molecular dynamics study.
42. A study on pseudo-potential effect, electronic structure, aquatic toxicity, and optical properties of perovskites solar cell of Cs2NiCl6, Cs2NiBr6, and Cs2PtBr6: Through DFT methods
43. Investigation of electronic structure, optical properties, map of electrostatic potential, and toxicity of HfO2, Hf0.88Si0.12O2, Hf0.88Ge0.12O2 and Hf0.88Sn0.12O2 by computational and virtual screening
44. Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study
45. In-silico investigations on the anticancer activity of selected 2-aryloxazoline derivatives against breast cancer
46. Antibacterial, antifungal and antiviral activities of pyrimido[4,5-d]pyrimidine derivatives through computational approaches
47. Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
48. MODIFIED D-GLUCOFURANOSE COMPUTATIONALLY SCREENING FOR INHIBITOR OF BREAST CANCER AND TRIPLE BREAST CANCER: CHEMICAL DESCRIPTOR, MOLECULAR DOCKING, MOLECULAR DYNAMICS AND QSAR
49. Anti-lung cancer drug discovery approaches by polysaccharides: an in silico study, quantum calculation and molecular dynamics study
50. Synthesis of New Derivatives of Benzylidinemalononitrile and Ethyl 2‑Cyano-3-phenylacrylate: In Silico Anticancer Evaluation.
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