Computational Lock and Key and Dynamic Trajectory Analysis of Natural Biophors Against COVID-19 Spike Protein to Identify Effective Lead Molecules

Irfan Navabshan, Balasubramaniyan Sakthivel, Rajesh Pandiyan, Mariya Gover Antoniraj, Selvakumar Dharmaraj, Veeramuthu Ashokkumar, Kuan Shiong Khoo, Kit Wayne Chew, Abimanyu Sugumaran, Pau Loke Show

Research output: Contribution to journalReview articlepeer-review

17 Scopus citations


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.

Original languageEnglish
Pages (from-to)898-908
Number of pages11
JournalMolecular Biotechnology
Issue number10
StatePublished - 22 Jun 2021


  • Anthracene 9,11 dione
  • COVID-19
  • Dynamic simulation
  • In-silico method
  • Natural Biophors
  • Spike Protein

ASJC Scopus subject areas

  • Biotechnology
  • Bioengineering
  • Biochemistry
  • Applied Microbiology and Biotechnology
  • Molecular Biology


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