Sridhar M.A.

Synthesis, crystal structure, DFT calculations, Hirshfeld surface analysis, energy frameworks, molecular dynamics and docking studies of novel isoxazolequinoxaline derivative (IZQ) as anti-cancer drug

Nadeem Abad, Hamdi Hamid Sallam, Fares Hezam Al-Ostoot et al. · Journal of Molecular Structure · 2021 · 81 citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Novel Isoxazolone Based Azo Dyes: Synthesis, Characterization, Computational, Solvatochromic UV-Vis Absorption and Biological Studies

B. Manjunatha, Yadav D. Bodke, Sandeep kumar Jain R et al. · Journal of Molecular Structure · 2021 · 79 citations

Natural Sciences, Chemistry, Medicinal Chemistry +12

A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate: Insights of X-ray crystallography and DFT analysis

S. Neetha, Chikkappaiahnayaka Santhosh, Kalleshappa Sheela et al. · Journal of Molecular Structure · 2024 · 15 citations

Natural Sciences, Chemistry, Computational Chemistry +15

Rationalizing the stability and noncovalent interactions of N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(methylthio)thiazole-4-carboxamide: Insights from X‐ray structure and QTAIM analysis

T.N. Lohith, Ravi Singh K., Chikkappaiahnayaka Santhosh et al. · Journal of Molecular Structure · 2024 · 13 citations

Pharmacy, Chemistry, Medicinal Chemistry +12

Structure elucidation and computational studies of the thiazole derivative against SARS-CoV-2 virus: Insights from XRD, DFT, molecular docking, and molecular dynamics simulation

V. Karthik, Ravi Singh K., Mofeli Benedict Leoma et al. · Journal of Molecular Structure · 2024 · 12 citations · Full text

Natural Sciences, Chemistry, Medicinal Chemistry +17