Open AccessInvestigating Potential Part of α-Santonin in the Treatment of SARS-CoV-2 and Cervical Cancer based on Molecular Docking Strategy
Author(s) -
S. Jeyavijayan,
M. Ramuthai,
Palani Murugan
Publication year - 2021
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.2021.23308
Subject(s) - chemistry , docking (animal) , homo/lumo , mulliken population analysis , molecular mechanics , cervical cancer , covid-19 , cancer , stereochemistry , natural bond orbital , computational chemistry , molecular dynamics , cancer research , density functional theory , disease , molecule , medicine , organic chemistry , infectious disease (medical specialty) , nursing
The widespread of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been posturingextraordinary dangers globally. Additionally, cervical cancer is also the most predominant threateningtumor among ladies around the world. The investigation has progressively centered on improvingtreatments, such as anti-angiogenic and anti-hepatoma drugs. The conceivable inhibitory action ofα-santonin, which has a good interacting affinity with the active protein sites of human SARS-COV-2and cervical cancer was screened in this work. The molecular properties such as NBO, MEP,HOMO-LUMO, Mulliken charge and NMR studies have been performed by the DFT-B3LYP strategy.Present computational outcomes explain that α-santonin particle can be utilized as a specialist withinthe worldwide fight against SARS-CoV-2 and cancer treatment.