Publications by authors named "Host Antony David"
Molecular docking, spectroscopic studies on 4-[2-(Dipropylamino) ethyl]-1,3-dihydro-2H-indol-2-one and QSAR study of a group of dopamine agonists by density functional method.
Tintu K Kuruvilla S Muthu Johanan Christian Prasana Jacob George Rinnu Sara Saji R Host Antony David
Spectrochim Acta A Mol Biomol Spectrosc
November 2019
Density functional theory is one of the most popular accepted computational quantum mechanical techniques used in the analysis of molecular structure and vibrational spectra. Experimental and theoretical investigations of the molecular structure, electronic and vibrational characteristics of 4-[2-(Dipropylamino) ethyl]-1,3-dihydro-2H-indol-2-one are presented in this work. The title compound was characterized using FT-IR, FT-Raman and UV-Vis spectroscopic techniques.
View Article and Find Full Text PDFSpectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase.
Spectrochim Acta A Mol Biomol Spectrosc
July 2019
Article Synopsis
- The study investigates how Andrographolide and its derivative Isoandrographolide inhibit the enzyme Nitric Oxide Synthase, contributing to their anti-inflammatory properties.
- Researchers used a mix of UV spectroscopy, DFT computational techniques, and molecular docking to analyze the compounds' ability to bind to the enzyme and their potential biological activity.
- Cytotoxicity tests were conducted to establish safe concentrations for the compounds, and QSAR studies were employed to identify relationships between molecular characteristics and their inhibitory effect on Nitric Oxide Synthase, guiding future research on more effective inhibitors.