Affiliations 

  • 1 Crescent School of Pharmacy, B.S. Abdur Rahman Cresent Institute of Science and Technology, Chennai, India
  • 2 Drug Discovery and Development Research Group, Department of Pharmaceutical Technology, University College of Engineering, Anna University, BIT Campus, Tiruchirapalli, Tamil Nadu, 620024, India
  • 3 Centre for Materials Engineering and Regenerative Medicine, Bharath Institute of Higher Education and Research, Chennai, 600073, India
  • 4 Department of Biotechnology, Alagappa University, Karaikudi, 630003, India
  • 5 Department of Marine Biotechnology, Academy of Maritime Education and Training [AMET] (Deemed To Be University), Chennai, Tamil Nadu, 603112, India
  • 6 Faculty of Science, Center of Excellence in Catalysis for Bioenergy and Renewable Chemicals (CBRC), Chulalongkorn University, Bangkok, Thailand
  • 7 Department of Chemical and Environmental Engineering, Faculty of Science and Engineering, University of Nottingham Malaysia, Jalan Broga, 43500, Semenyih, Selangor Darul Ehsan, Malaysia
  • 8 School of Energy and Chemical Engineering, Xiamen University Malaysia, Jalan Sunsuria, Bandar Sunsuria, 43900, Sepang, Selangor, Malaysia
  • 9 Department of Pharmaceutics, SRM College of Pharmacy, SRM Institute of Science and Technology, Kattankulathur, 603203, India. abipharmastar@gmail.com
  • 10 Department of Chemical and Environmental Engineering, Faculty of Science and Engineering, University of Nottingham Malaysia, Jalan Broga, 43500, Semenyih, Selangor Darul Ehsan, Malaysia. PauLoke.Show@nottingham.edu.my
Mol Biotechnol, 2021 Oct;63(10):898-908.
PMID: 34159564 DOI: 10.1007/s12033-021-00358-z

Abstract

New pandemic infection of coronaviridae family virus spread to more than 210 countries with total infection of 1,136,851 and 62,955 (4.6%) deaths until 5th April 2020. Which stopped the regular cycle of humankind but the nature is consistently running. There is no micro molecule remedy found yet to restore the regular life of people. Hence, we decided to work on natural biophores against the COVID proteins. As a first step, major phytoconstituents of antiviral herbs like Leucas aspera, Morinda citrifolia, Azadirachta indica, Curcuma longa, Piper nigrum, Ocimum tenuiflorum, and Corallium rubrum collected and performed the lock and key analysis with major spike protein of COVID-19 to find the best fitting lead biophore using computational drug design platform. The results of protocol run showed, phytoconstituents of Morinda citrifolia and Leucas aspera were found lower binding energy range of - 55.18 to - 25.34 kcal/mol, respectively and compared with Hydroxychloroquine (HCQ) (- 24.29 kcal/mol) and Remdesivir (- 25.38 kcal/mol). The results conclude that, core skeletons chromen, anthracene 9, 11 dione and long-chain alkyl acids/ester-containing biophores showen high stable antagonistic affinity with S-protein. Which leads the breakdown of spike protein and ACE2 receptor complex formation and host mechanism of corono virus. In addition, the dynamic trajectory analysis confirmed the complete denaturation of spike protein by the molecule 4-(24-hydroxy-1-oxo-5-n-propyltetracosanyl)-phenol from Leucas aspera and stability of spike-ligand complex. These biophores will aid the researcher to fabricate new promising analogue and being recommended to assess its COVID-19 treatment.

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