In-silico molecular docking analysis of some plant derived molecules for anti-inflammatory inhibitory activity

Authors

  • L. Thamaraiselvi Department of Botany, A.A. Government Arts College, Namakkal 637 002, Tamil Nadu, India
  • T. Selvankumar Department of Biotechnology, Mahendra Arts and Science College, Kalippatti 637 507, Tamilnadu, India
  • E.G. Wesely Department of Botany, A.A. Government Arts College, Namakkal 637 002, India.
  • N. Vinod Kumar School of Chemical and Biotechnology, SASTRA Deemed to be University, Thnajvaur 613 401, Tamil Nadu, India

DOI:

https://doi.org/10.25081/cb.2021.v12.6583

Keywords:

Autodock, CADD, Drug Discovery, COX-2, iNOS

Abstract

Herbs are essential resources for drug discovery. However, numerous challenges stand in front of the scientific community to discover novel drugs from herbs. To explore the validation behind the precious knowledge of traditional medicine, we focused on achieving virtual screening to detect the potential medicines from the herbs.  Five bioactive compounds from known anti-inflammatory medicinal plants were examined through molecular docking against  cyclooxygenase-2 (COX-2) and inducible Nitric Oxide Synthase (iNOS), using AutoDock 4.2. The docking of selected ligands with COX-2 showed the binding energy varying from -6.15 Kcal/mol to ‑11.24 Kcal/mol. The docking energies of identified ligands with iNOS were generated ranges from -3.85kcal/mol to -6.99 kcal/mol.  Among the tested ligands, it was noted that 6 urs-12-en-24-oic acid showed the best binding energy than other compounds with the lowest binding energy and highest binding affinity with both anti-inflammatory target proteins COX-2 and iNOS. The in silico study validates the potential phytochemical compound of the medicinal herb that contribute to anti-inflammatory activity with low toxicity and minimal side effects.

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Published

19-03-2021

How to Cite

Thamaraiselvi, L., Selvankumar, T., Wesely, E., & Kumar, N. V. (2021). In-silico molecular docking analysis of some plant derived molecules for anti-inflammatory inhibitory activity. Current Botany, 12, 22–27. https://doi.org/10.25081/cb.2021.v12.6583

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Section

Regular Articles