Open AccessIn silico, ADMET and Docking Analysis for the Compounds of Chloroform Extract of Tinospora cardifolia (Wild.) Identified by GC-MS and Spectral Analysis for Antidiabetic and Anti-Inflammatory Activity
Author(s) -
D Senthil Kumar,
D Karthikeyan,
Biswabara Roy
Publication year - 2022
Publication title -
asian journal of chemistry/asian journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.145
H-Index - 34
eISSN - 0975-427X
pISSN - 0970-7077
DOI - 10.14233/ajchem.2022.23521
Subject(s) - chemistry , adme , in silico , phytochemical , chloroform , docking (animal) , pharmacology , stereochemistry , biochemistry , chromatography , in vitro , medicine , nursing , gene
The present study was aimed to phytochemical and GC-MS analysis for chloroform extract of Tinosporacardifolia. The structure of the compounds was further confirmed by UV-spectroscopy and FTIRstudy. The in silico study like molecular, physico-chemical and drug likeliness property was carriedout by computational approaches for the identified molecules. Further toxicity potential andpharmacokinetic profile were also determined. The study was carried out using OSIRIS data warriorand Swiss ADME tools. The docking analysis was carried out for the antidiabetic and anti-inflammatoryprofiles. The compounds were targeted for α-glucosidase, peroxisome proliferator-activated receptor,glucose transporter-1, cyclo-oxygenase-1 & 2 inhibitions. There were around 12 compounds identifiedby GC-MS analysis. All the compounds exhibited moderate to good drug likeliness and pharmacokineticpotentials. The molecules showed a good bioactivity score against enzyme receptors. The ADMETprediction showed PGP and CYP-inhibitory effects with the least toxic profile. The docking analysisshowed strong binding affinity of [1S-(1α,3aα,4α,6aα)]-1H,3H-furo[3,4-c]furan tetrahydrophenyl(molecule-7) on targeted proteins under investigation.