| Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach BS Chethan, NK Lokanath Journal of Molecular Structure 1251, 131936, 2022 | 23 | 2022 |
| Design, synthesis, structural analysis and quantum chemical insight into the molecular structure of coumarin derivatives CB Sundaramurthy, CPK Nataraju, LN Krishnappagowda Molecular Systems Design & Engineering 7 (2), 132-157, 2022 | 21 | 2022 |
| Synthesis and characterization of Zinc (II) complex with ONO donor type new phenylpropanehydrazide based ligand: Crystal structure, Hirshfeld surface analysis, DFT, energy … MN Somashekar, PR Chetana, BS Chethan, HR Rajegowda, MA Cooper, ... Journal of Molecular Structure 1255, 132429, 2022 | 9 | 2022 |
| Investigation of the crystal structure, supramolecular architecture and in-silico myelofibrosis inhibition of a triazole derivative: a structural and theoretical approach DCV Kumar, BS Chethan, D Gowda, KS Rangappa, NK Lokanath Journal of Molecular Structure 1288, 135770, 2023 | 8 | 2023 |
| Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach BS Chethan, HR Rajegowda, DV Padmaja, NK Lokanath Journal of Molecular Structure 1274, 134419, 2023 | 7 | 2023 |
| Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives PS Pradeep Kumar, K Sunil, BS Chethan, NK Lokanath, N Madan, ... Molecular Physics 120 (13), e2093283, 2022 | 5 | 2022 |
| Structural elucidation and in-silico evaluation of 1, 2, 4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and … DCV Kumar, BS Chethan, V Shalini, KS Rangappa, NK Lokanath Journal of Molecular Structure 1297, 136976, 2024 | 4 | 2024 |
| Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process BS Chethan, HR Rajegowda, NK Lokanath Journal of Molecular Structure 1276, 134759, 2023 | 2 | 2023 |
| Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies HR Rajegowda, BS Chethan, NK Lokanath, PA Suchetan, PR Kumar Journal of Molecular Structure 1272, 134097, 2023 | 2 | 2023 |
| Structural, computational and in silico studies of 4-bromo-3-flurobenzonitrile as anti-Alzheimer and anti-Parkinson agents V N. Hegde, S JS, C BS, M Benedict Leoma, L NK Journal of Biomolecular Structure and Dynamics 42 (9), 4619-4643, 2024 | 1 | 2024 |
| Perusal on the role of DMF solvent and hydrogen bonding in the formation of 1D polymeric chains in mixed ligand Ni (II) complex as an anticancer agent: a computational approach M Nagaraju, CS Karthik, MK Hema, BS Chethan, RJ Ramalingam, ... Journal of Biomolecular Structure and Dynamics, 1-19, 2023 | 1 | 2023 |
| New thioether-hydrazide based ONS donor Schiff base and its Pd (II) complex: Synthesis, crystal structure, thermal analysis, hirshfeld surface analysis, quantum chemical … DV Padmaja, HR Rajegowda, BS Chethan, P Krishnamurthy, ... Journal of Molecular Structure 1281, 135041, 2023 | 1 | 2023 |
| Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies M Hamsaveni, R Hegde, B Sahana, BS Chethan, K Pruthvi, N Maithra, ... Journal of Molecular Structure, 139367, 2024 | | 2024 |
| Synthesis, Jahn-Teller labeled via crystal structure in trans-(ClO4) 2CuII (Me2N-Py) 4 complex: S9/S6/CH… O synthons, thermal, physicochemical and 1BNA-docking A AlAli, A AlObaid, BS Chethan, K Shalalin, N Alzeqri, K Alkanad, ... Journal of King Saud University-Science, 103302, 2024 | | 2024 |
| Synthesis, evaluation of antimicrobial activity, and DFT analysis of 1-(4, 5-diphenyl-1H-imidazol-2-yl) naphthalen-2-ol K Pruthviraj, BS Chethan, TN Lohith, DB NS, R Chandrakumar, M Kumar, ... Indian Journal of Pharmacy & Drug Studies 3 (2), 2024 | | 2024 |
| A novel pyrazole derivative as COVID-19 main protease inhibitor: Synthesis, quantum computational studies, pharmacokinetic properties, drug likeness, molecular docking and … D Rekharani, N Shivalingegowda, MVD Urs, BS Chethan, ... Chemical Physics Impact 8, 100475, 2024 | | 2024 |
| Multicomponent synthesis, structural and molecular dynamics simulation studies of a novel spirooxindole derivative M Sapnakumari, BS Chethan, T Jinkle, MVD Urs, NS Lingegowda, ... Chemical Physics Impact 8, 100467, 2024 | | 2024 |
| In-silico investigation of 4-nitro-N-1H-pyrazol-3-ylbenzamide towards its potential use against SARS-CoV-2: a DFT, molecular docking and molecular dynamics study N SV, C BS, Mahesha, CP KN, H MK, L NK Journal of Biomolecular Structure and Dynamics, 1-21, 2023 | | 2023 |
| Cationic dye (methylene blue) removal from aqueous solution by adsorption on aluminophosphate zeolites SE Nirmala B, Suresh Kumar B. V., Chethan B. S., Srilakshmi B. P., Sudha A. G. International Journal of Pharmaceutical, Biological and Chemical Sciences 3 …, 2014 | | 2014 |
| Schiff Base Derived from 2-Hydroxy Napthaldehyde as Anti-Corrosive for Mild Steel in Acid Media: Experimental Investigation and Theoretical Modeling K Pruthviraj, BS Chethan, L NK, SV Niranjana, N Hebbar | | |
