FT-IR spectroscopy, intra-molecular C-H⋯O interactions, HOMO, LUMO, MESP analysis and biological activity of two natural products, triclisine and rufescine: DFT and QTAIM approaches.

Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor and molecular docking of Phomarin

Synthesis, spectral (FT-IR, UV-visible, NMR) features, biological activity prediction and theoretical studies of 4-Amino-3-(4-hydroxybenzyl)-1H-1,2,4-triazole-5(4H)-thione and its tautomer

Structural confirmation, single X-ray crystallographic behavior, molecular docking and other physico-chemical properties of gerberinol, a natural dimethyl dicoumarol from Gerbera lanuginosa Benth. (Compositae)

Copper-catalyzed one-pot relay synthesis of anthraquinone based pyrimidine derivative as a probe for antioxidant and antidiabetic activity

We present a theoretical study on three dichloro-substituted (1,3-thiazol-2-yl)acetamides using the first principle density functional approach. Natural bonding orbital analysis is used to discuss ...

A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides

MisraNeeraj

Papers

A comparative theoretical study on the biological activity, chemical reactivity, and coordination ability of dichloro-substituted (1,3-thiazol-2-yl)acetamides