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Vinay Kumar, D. C. and Chethan, B. S. and Neetha, S. and Darshini Gowda and Shalini, V. and Lohith, T. N. and Rangappa, K. S. and Lokanath, N. K. (2026) Comprehensive analysis of triazolothiadiazole derivative: From synthesis and crystal structure to quantum chemical and molecular simulation studies on JAK2 protein. Journal of Molecular Structure, 1353. p. 144689. ISSN 1872-8014
Dhanushchandraguru, H. M. and Hemaraju, B. C. and Chandra and Vinay Kumar, D. C. and Chethan, B. S. and Akhileshwari, P. and Preetham, R. and Sadashiva, M. P. (2026) Comprehensive structural, electronic, and in-silico characterization of 1-phenyl-5-(m-tolyl)-1H-tetrazole as a potential steroidogenic factor-1 (SF-1) inhibitor candidate. Journal of Molecular Structure, 1349. p. 143859. ISSN 0022-2860
Kishor Prasadand, S and Chethan, B. S. and Pruthviraj, K. and Niranjana, S. V. and Kenchanna, S. and Neetha, S. and Manjunatha, K. and Pramodh, B. and Lokanath, N. K. and Sunil, K. (2026) Structural and computational investigation of the novel Isatin derivative: Exploration of the pharmacokinetic and drug properties. Journal of Molecular Structure, 1349. p. 143674. ISSN 0022-2860
Darshan, D. and Santhosh, C. and Singh, Ravi K. and Chethan, B. S. and Lohith, T. N. and Sadashiva, M. P. and Sunil, K. and Hemalatha, P. (2026) Synthesis, structural elucidation, Hirshfeld surface, DFT, pharmacophore, and in silico studies of a piperonal derivative: A study based on experimental and theoretical methods. Journal of Molecular Structure, 1352. p. 144555. ISSN 1872-8014
Pruthviraj, K. and Chadrakumar, R. and Dinesh Babu, N S and Chethan, B. S. and Hebbar, Narayana N. and Ramesha, H. and Maithra, N. and Lokanath, N. K. and Sunil, K. (2025) Design, synthesis of a novel Schiff base derivative with fluorescence behavior: a structural and DFT based study. Journal of Molecular Structure, 1334. ISSN 0022-2860
Shalini, V. and Kumar, D. C. V. and Darshini, G. and Chethan, B. S. and Harsha, K. B. and Rajesh, S. M. and Rangappa, K. S. (2025) Unveiling the structural and theoretical properties of 6-(2-fluoro-3-methylpyridin-4-yl)-2-(4-methoxyphenyl)-N-phenylquinoline-4-carboxamide compound as Sonic Hedgehog protein inhibitor: Synthesis, SCXRD, HSA, DFT, Docking and ADMET studies. Journal of Molecular Structure, 1330. ISSN 0022-2860
Darshini, G. and Vinay Kumar, D. C. and Byresh, G. and Chethan, B. S. and Harsha, K. B. and Shalini, V. and Sudhanva, M. S. and Shobith, R. and Rangappa, K. S. (2025) A comprehensive investigation of 4-(4-chlorophenyl)-3-methyl-6,7,8,9-tetrahydroisoxazolo[5,4-b]quinolin-5(4H)-one as potential anticancer agent: insights from computational and experimental results through crystal structure analysis. Journal of Molecular Structure, 1330. ISSN 0022-2860
Hema, A. and Chethan, B. S. and Lokanath, N. K. and Kishore, N. G. and Chethan, K. N. P. (2025) Synthesis, Structural analysis and Computational studies of two novel coumarin derivatives: An in-silico evaluation of snake venom inhibition properties. Journal of Molecular Structure, 1340. ISSN 00222860
Chethan, B. S. and Rajegowda, H. R. and Khan, Riyaz Ur Rahaman and Lokanath, N. K. (2023) Structural and theoretical insights towards the understanding of the effect on the conformation of ligand by complexation process. Journal of Molecular Structure, 1276. ISSN 1872-8014
Chethan, B. S. and Rajegowda, H. R. and Padmaja, D. V. and Lokanath, N. K. (2023) Synthesis, structural and exploration of non-covalent interactions of the palladium complex with the crystalline water molecule: A comprehensive quantum chemical approach. Journal of Molecular Structure, 1274 (2). ISSN 1872-8014
Rajegowda, H. R. and Chethan, B. S. and Khan, Riyaz Ur Rahaman and Lokanath, N. K. and Suchetan, P. A. and Raghavendra Kumar, P. (2023) Synthesis, crystal structure and thermal investigation of molecular salts of (R)-1-phenylethanamine combined with quantum chemical studies. Journal of Molecular Structure, 1272. ISSN 1872-8014
Pradeep Kumar, P. S. and Sunil, K. and Chethan, B. S. and Lokanath, N. K. and Madan, N. and Sajith, A. M. (2022) Synthesis, characterisation, biological and theoretical studies of novel pyridine derivatives. Molecular Physics, 120 (13). ISSN 1362-3028
Chethan, B. S. and Lokanath, N. K. (2022) Study of the crystal structure, H-bonding and noncovalent interactions of novel cocrystal by systematic computational search approach. Journal of Molecular Structure, 1251. ISSN 1872-8014
