Usnic acid as potential inhibitors of BCL2 and P13K protein through network pharmacology-based analysis, molecular docking and molecular dynamic simulation

Wong KKV 1 , Roney M 1 , Uddin N 2 , Imran S 3 , Gazali AM 1 , Zamri N 1 Show all authors , Rullah K 4 , Aluwi MFFM 1

Affiliations 

  • 1 Faculty of Industrial Sciences and Technology, Universiti Malaysia Pahang, Lebuhraya Tun Razak, Gambang, Pahang, Malaysia
  • 2 Institute of Food Science and Technology, Bangladesh Council of Scientific and Industrial Research, Dhaka, Bangladesh
  • 3 Atta-ur-Rahman Institute for Natural Product Discovery, UiTM Selangor, Kampus Puncak Alam, Bandar Puncak Alam, Malaysia
  • 4 Drug Discovery and Synthetic Chemistry Research Group, Department of Pharmaceutical Chemistry, Kulliyyah of Pharmacy, International Islamic University Malaysia, Kuantan, Pahang, Malaysia
J Biomol Struct Dyn, 2023;41(23):13632-13645.
PMID: 36794726 DOI: 10.1080/07391102.2023.2178506

Abstract

Usnic acid (UA) lately piqued the interest of researchers for its extraordinary biological characteristics, including anticancer activity. Here, the mechanism was clarified through network pharmacology,molecular docking and molecular dynamic simulation. Sixteen proteins were selected through network pharmacology study as they are probable to interact with UA. Out of these proteins, 13 were filtered from PPI network analysis based on their significance of interactions (p 

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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