Title: In silico studies of bioactive phytocompounds with anticancer activity from in vivo and in vitro extracts of Justicia wynaadensis (Nees) T. Anderson

Authors: C.D. Vandana; K.N. Shanti; Prashantha Karunakar; Vivek Chandramohan

Addresses: Department of Biotechnology, PES University, Bangalore 560 085, Karnataka, India ' Department of Biotechnology, PES University, Bangalore 560 085, Karnataka, India ' Department of Biotechnology, PES University, Bangalore 560 085, Karnataka, India ' Department of Biotechnology, Siddaganga Institute of Technology, Tumkur 572103, Karnataka, India

Abstract: The current study is aimed at substantiating the anticancer activity of phytocompounds identified from extracts of in vivo and in vitro propagated Justicia wynaadensis (Nees) T. Anderson using in silico molecular docking and dynamics study. Few phytocompounds with anticancer activity based on literature were selected from GC-MS results of aqueous extract, methanolic extract of callus and in vitro propagated leaf of Justicia wynaadensis respectively. Totally twelve ligands were docked with Thymidylate synthase, where the binding affinity and efficiencies were analysed and compared with the reference drug Capecitabine. The docking result suggested the presence of compounds with anticancer activity. All the twelve ligands showed binding affinity ranging from -5.0 kcal/mol to -8.4 kcal/mol. To investigate the mechanism of action of Campesterol, Stigmasterol and Capecitabine with the target protein, these compounds were subjected to dynamic simulation which revealed that Campesterol was more stable than Stigmasterol and could be a potential lead-like molecule.

Keywords: Campesterol; Stigmasterol; Capecitabine; GC-MS; molecular docking; AutoDock Vina; molecular dynamics; RMSD; root mean square deviation; RMSF; root mean square fluctuation; Thymidylate synthase.

DOI: 10.1504/IJCBDD.2020.113836

International Journal of Computational Biology and Drug Design, 2020 Vol.13 No.5/6, pp.582 - 601

Received: 27 Apr 2020
Accepted: 03 Jul 2020
Published online: 31 Mar 2021 *

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