S. Sarala

Computational Investigation on Structural and Reactive Sites (HOMO-LUMO, MEP, NBO, NPA, ELF, LOL, RDG) Identification, Pharmacokinetic (ADME) Properties and Molecular Docking Investigation of (E)-4-((4-chlorobenzylidene) amino) Benzene Sulfonamide Compound

N. Elangovan, S. Sowrirajan, S. Sarala et al. · Analytical Chemistry Letters · 2022 · 77 citations

Pharmacy, Chemistry, Medicinal Chemistry +17

Theoretical investigation on the reactive and interaction properties of sorafenib – DFT, AIM, spectroscopic and Hirshfeld analysis, docking and dynamics simulation

Y. Sheena Mary, Y. Shyma Mary, Ali Shokuhi Rad et al. · Journal of Molecular Liquids · 2021 · 55 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Spectroscopic (FT-IR, FT-Raman, UV-Vis) molecular structure, electronic, molecular docking, and thermodynamic investigations of indole-3-carboxylic acid by DFT method

M. Sathish, L. Rajasekaran, D. Shanthi et al. · Journal of Molecular Structure · 2021 · 45 citations

Natural Sciences, Chemistry, Computational Chemistry +16

Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives

S. Sarala, S. Geetha, S. Muthu et al. · Journal of Molecular Modeling · 2021 · 45 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17

Theoretical investigation on influence of protic and aprotic solvents effect and structural (Monomer, Dimer), Van-der Waals and Hirshfeld surface analysis for clonidine molecule

S. Sarala, S. Geetha, S. Muthu et al. · Computational and Theoretical Chemistry · 2021 · 23 citations

Natural Sciences, Chemistry, Medicinal Chemistry +17