Open Accessin silico-Based Virtual Screening and Molecular Docking Analysis of Phytochemicals obtained from Methanolic Extract of Cleome viscosa Linn. by GC-MS Method for its Anticancer Activity
Author(s) -
K. Pai,
Yadav D. Bodke,
Suman Manandhar,
K. Sreedhara Ranganath Pai
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.2021.23384
Subject(s) - phytochemical , chemistry , docking (animal) , in silico , traditional medicine , biochemistry , medicine , nursing , gene
Cleome viscosa belonging to the family Capparidaceae, is a weed with ethano-botanical value foundin India. In the present investigation, methanolic extract of Cleome viscosa was analyzed by gaschromatography-mass spectrometry (GC-MS) to identify the important phytochemical constituents.The GC-MS analysis of methanol from whole plant of Cleome viscosa detected the presence of 78phytochemical compounds. Quantitative phytochemical evaluation of the methanolic extract of Cleomeviscosa was performed. These identified compounds were analyzed for their anticancer activity throughin silico molecular docking studies. Computation based in silico docking studies were done usingmaestro interface. Three protein, poly (ADP-ribose) polymerase-1 (PARP-1), epidermal growth factorreceptor (EGFR), human papilloma virus (HPV) specific to different cancers were selected for screeningof these phytochemicals. Phytomolecules with better activity and binding were shortlisted after XPmode of docking. The dock score, glide energy and 2D binding interactions of the top fivephytochemicals with three selected proteins have been discussed. The identified hit could be a potentinhibitor these proteins that further requires experimental validation.