Conference abstract
In silico screening of natural compounds from chemical library of african natural products as potential inhibitors of SARS-COV-2 spike receptor binding domain
Pan African Medical Journal - Conference Proceedings. 2023:18(103).03
Oct 2023.
doi: 10.11604/pamj-cp.2023.18.103.2210
Archived on: 03 Oct 2023
Contact the corresponding author
Keywords: In silico screening, natural compounds, p-ANAPL,SARS-CoV-2
Oral presentation
In silico screening of natural compounds from chemical library of african natural products as potential inhibitors of SARS-COV-2 spike receptor binding domain
Lamere Nsangou Philippe Norman King1,&, Amoa Onguene Pie Pascal2, Chedjou Jean Paul3, Pieme Anatole1, Mvoundi Mvoundi Esther4, Torimiro JN1
1Department of Biochemistry, Faculty of Medicine and Biomedical Sciences, University of Yaoundé I, Yaoundé, Cameroon, 2University Institute of Wood Technology, Mbalmayo, Cameroon, 3Department of Biochemistry and Molecular Biology of The University of Buea, Buea, Cameroon, 4Department of Microbiology, Parasitology, Hematology, and Infectious Diseases, Faculty of Medicine and Biomedical Sciences, University of Yaoundé I, Yaoundé, Cameroon
&Corresponding author
Introduction: COVID-19, has been a global health problem in more than three years, with a multisectorial impact on people from different countries. Although the rate of COVID-19 mortality in Africa is low, questions on the nutritional and therapeutic usefulness of herbal remedies from the African pharmacopeia have been raised. Carry out in silico analysis to determine molecules from the p-ANAPL database having high affinity for SAR-CoV-2 RBD and their toxicity.
Methods: literature Search of specific SARS-CoV-2 spike RBD sequences was performed right up to 24 July 2022 on PubMed, Google Scholar, and Science Direct. The generation and evaluation of the specific SARS-CoV-2 spike RBD sequences were performed using computer-aided tools, RCSB PDB (Research Collaboratory for Structural Bioinformatics – Protein Data Bank) and BLAST (Basic Local Alignment Search Tool). Furthermore, the interaction between the receptor-binding protein of the SARS-CoV-2 spike and molecules of the p-ANAPL was studied through molecular docking simulations in MOE 2015 (Molecular Operating Environment) software.
Results: from the 4844 communications on spike RBD of SARS-CoV-2 were retrieved through the systematic search. Twenty African pharmacopeia potentially inhibitory molecules (ligands) of SARS-CoV-2 spike RBD were determined and none showed putative toxicity. Among these, 4 display properties to inhibit the RBD of the S1 subunit while 5 show antiviral properties.
Conclusion: twenty molecules have been identified in the p-ANAPL library as potential inhibitors of the RBD spike, with no toxicity. These findings could be useful for the development of new drugs or remedies from plants against COVID-19.
In silico screening of natural compounds from chemical library of african natural products as potential inhibitors of SARS-COV-2 spike receptor binding domain
Lamere Nsangou Philippe Norman King1,&, Amoa Onguene Pie Pascal2, Chedjou Jean Paul3, Pieme Anatole1, Mvoundi Mvoundi Esther4, Torimiro JN1
1Department of Biochemistry, Faculty of Medicine and Biomedical Sciences, University of Yaoundé I, Yaoundé, Cameroon, 2University Institute of Wood Technology, Mbalmayo, Cameroon, 3Department of Biochemistry and Molecular Biology of The University of Buea, Buea, Cameroon, 4Department of Microbiology, Parasitology, Hematology, and Infectious Diseases, Faculty of Medicine and Biomedical Sciences, University of Yaoundé I, Yaoundé, Cameroon
&Corresponding author
Introduction: COVID-19, has been a global health problem in more than three years, with a multisectorial impact on people from different countries. Although the rate of COVID-19 mortality in Africa is low, questions on the nutritional and therapeutic usefulness of herbal remedies from the African pharmacopeia have been raised. Carry out in silico analysis to determine molecules from the p-ANAPL database having high affinity for SAR-CoV-2 RBD and their toxicity.
Methods: literature Search of specific SARS-CoV-2 spike RBD sequences was performed right up to 24 July 2022 on PubMed, Google Scholar, and Science Direct. The generation and evaluation of the specific SARS-CoV-2 spike RBD sequences were performed using computer-aided tools, RCSB PDB (Research Collaboratory for Structural Bioinformatics – Protein Data Bank) and BLAST (Basic Local Alignment Search Tool). Furthermore, the interaction between the receptor-binding protein of the SARS-CoV-2 spike and molecules of the p-ANAPL was studied through molecular docking simulations in MOE 2015 (Molecular Operating Environment) software.
Results: from the 4844 communications on spike RBD of SARS-CoV-2 were retrieved through the systematic search. Twenty African pharmacopeia potentially inhibitory molecules (ligands) of SARS-CoV-2 spike RBD were determined and none showed putative toxicity. Among these, 4 display properties to inhibit the RBD of the S1 subunit while 5 show antiviral properties.
Conclusion: twenty molecules have been identified in the p-ANAPL library as potential inhibitors of the RBD spike, with no toxicity. These findings could be useful for the development of new drugs or remedies from plants against COVID-19.
