TARGETING THE MAIN PROTEASE AND THE SPIKE PROTEIN OF SARS-COV-2 WITH NATURALLY OCCURRING COMPOUNDS FROM SOME CAMEROONIAN MEDICINAL PLANTS: AN IN-SILICO STUDY FOR DRUG DESIGNING

Journal of The Chilean Chemical Society

article

R. T. Fouedjou¹  H.P.D. Fogang²  M. Ouassaf³  O. Daoui⁴  F. Abul Qais⁵  S. Elkhattabi⁴  M. Bakhouch⁶  S. Belaidi³  S. Chtita⁷ 

[1] Research Unit of Environmental and Applied Chemistry, Department of Chemistry, Faculty of Science, University of Dschang;Department of Physiological Sciences and Biochemistry, Faculty of Medicine and Biomedical Sciences of Garoua, University of Ngaoundéré;Group of Computational and Medicinal Chemistry, LMCE Laboratory, University of Biskra;Laboratory of Engineering, Systems and Applications, National School of Applied Sciences, Sidi Mohamed Ben Abdellah-Fez University;Department of Agricultural Microbiology, Faculty of Agricultural Sciences, Aligarh Muslim University;Laboratory of Bioorganic Chemistry, Department of Chemistry, Faculty of Sciences, Chouaïb Doukkali University;Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M’Sik, Hassan II University of Casablanca

关键词: COVID-19;    SARS-CoV-2;    Main protease;    Spike protein;    Apiphytotherapy;    Molecular docking;    Molecular dynamics;    ADMET;   

DOI  :  10.4067/S0717-97072022000305602

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

Despite the social distancing and hygiene rules prescribed by the WHO, the novel Corona-virus is still on the way of a significant rapid rise in deaths. Therefore, identification of chemotherapeutic drugs against Corona Viral Infection all around the world is still requires. Some medicinal plants have a valuable therapeutic effect when mixt with honey, the obtained formulations are preliminary use in Cameroon against viral infection particularly respiratory infections. In this work, we looked for the potential anti-SARS-CoV-2 molecule throw execution of in silico computational studies of six Cameroonian plants intervening in the treatment respiratory infections in apiphytotherapy. AutoDock Vina was used for docking studies against SARS-CoV-2 main protease (Mpro) and spike (SP) proteins. We further conducted of pharmacokinetics properties and the safety profile of compounds with the top score in order to identify the best drug candidates. Totally 100 compounds were screened, of these, eighteen showed high binding affinity against SARS-CoV-2 Mpro and SP. The results suggest the effectiveness of compounds 10 and 17 obtained from Citrus Sinensis as potent drugs against SARS-CoV-2 as they tightly bind to its Mpro and SP with low binding energies. The stability of the two compounds complexed with Mpro and SP was validated through MD simulation. The availability of potent protein inhibitors and diverse of compounds from Cameroon flora scaffolds indicate the feasibility of developing potent Mpro and SP proteins inhibitors as antivirals for COVID-19. Based on further in vivo and in vitro experiments and clinical trials, some of these phytoconstituents could be proposed for effective inhibition of the replication of the SARS-CoV-2.

【 授权许可】

Unknown