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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
Rajesh, S. M. and Vinay Kumar, D. C. and Shalini, V. and Harsha, K. B. and Darshini, G. and Rangappa, K. S. (2025) Structural analysis and computational studies of cyclopropane derivative as an anti- Alzheimer’s agent: Investigation of interactions by X-ray crystallography, DFT, molecular docking, and ADMET approaches. Journal of Molecular Structure, 1341. 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
Rajesh, S. M. and Vinay Kumar, D. C. and Shalini, V. and Harsha, K. B. and Darshini, G. (2025) Structural analysis and computational studies of cyclopropane derivative as an anti- Alzheimer�s agent: Investigation of interactions by X-ray crystallography, DFT, molecular docking, and ADMET approaches. Journal of Molecular Structure, 1341 (142665). ISSN 00222860
