Title: Exploring the antineoplastic effect of phytochemicals from Ipomea sepiaria against matrix metallopeptidases: a pharmacoinformatics approach

Authors: S.S. Ariya; Baby Joseph; Jemmy Christy

Addresses: Department of Biotechnology, Hindustan Institute of Technology and Science, Rajeev Gandhi Saalai (OMR), Padur, Kelambakkam, Chennai, Kancheepuram Dist, Tamilnadu, 603103, India ' Hindustan Institute of Technology and Science, Rajeev Gandhi Saalai (OMR), Padur, Kelambakkam, Chennai, Kancheepuram Dist, 603103, Tamilnadu, India ' Department of Bioinformatics, Sathyabama Institute of Technology and Science, Rajeev Gandhi Saalai (OMR), Jeppiar Nagar, Semmencherry, Chennai, 600119, Tamilnadu, India

Abstract: Cancer is one of the leading causes of death worldwide. Though advanced treatment options are available, a cure for this disease is still unidentified. This work is aimed at the identification of drugs to target the matrix metallopeptidase, a major protein overexpressed in this disease. Two hundred and forty seven active phytochemicals from the medicinal plant Ipomea sepiaria were taken as the lead drugs and molecular docking analysis as well as interaction studies were carried out. The binding affinity for each ligand with the target was determined along with Molecular dynamic simulation of the complex to determine the stability of the complex in the system. Thus eight drugs namely Tetradecanoic acid, Nerolidol, Ipomeanine, Dibutyl phthalate, Cis-Caffeic acid, Caffeic acid, Moupinamide and N-Cis-Feruloyltyramine were found to be the most promising drugs for treating cancer. They outperformed the scores of four different drugs available in the market.

Keywords: cancer; docking; simulation; phytochemicals; ADMET; absorption; distribution; metabolism; excreation and toxicity; matrix metallopeptidase; receptor; ligands.

DOI: 10.1504/IJCBDD.2020.107889

International Journal of Computational Biology and Drug Design, 2020 Vol.13 No.3, pp.255 - 271

Received: 26 Jan 2019
Accepted: 13 Apr 2019

Published online: 29 Jun 2020 *

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