In 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

K. S.Usha Pai, Yadav D. Bodke, Suman Manandhar, K. Sreedhara Ranganath Pai

Research output: Contribution to journalArticlepeer-review

Abstract

Cleome viscosa belonging to the family Capparidaceae, is a weed with ethano-botanical value found in India. In the present investigation, methanolic extract of Cleome viscosa was analyzed by gas chromatography-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 78 phytochemical compounds. Quantitative phytochemical evaluation of the methanolic extract of Cleome viscosa was performed. These identified compounds were analyzed for their anticancer activity through in silico molecular docking studies. Computation based in silico docking studies were done using maestro interface. Three protein, poly (ADP-ribose) polymerase-1 (PARP-1), epidermal growth factor receptor (EGFR), human papilloma virus (HPV) specific to different cancers were selected for screening of these phytochemicals. Phytomolecules with better activity and binding were shortlisted after XP mode of docking. The dock score, glide energy and 2D binding interactions of the top five phytochemicals with three selected proteins have been discussed. The identified hit could be a potent inhibitor these proteins that further requires experimental validation.

Original languageEnglish
Pages (from-to)2943-2952
Number of pages10
JournalAsian Journal of Chemistry
Volume33
Issue number12
DOIs
Publication statusPublished - 12-2021

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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