In silico screening of natural compounds from Jatropha curcas (Euphorbiaceae, Linn) and Jatropha gossypifolia (Euphorbiaceae, Linn) against SARS-CoV2, a COVID-19 main protease, using molecular docking approach

Emmanuel Kitete Mulongo (Départment of Chemistry, Faculty of Science, University of Kinshasa, Kinshasa, Democratic Republic of the Congo)
Jason T Kilembe (Department of Chemistry, Faculty of Sciences, University of Kinshasa, P.O Box 190, Kinshasa 11, Congo)
Gedeon Ngiala Bongo (Department of Biology Faculty of Sciences University of Kinshasa)
Koto-te-Nyiwa Ngbolua (Department of Environment, Faculty of Science, University of Gbado-Lite, Gbado-Lite, Democratic Republic of the Congo)
Dorothée Tshilanda Dinangayi (Départment of Chemistry, Faculty of Science, University of Kinshasa, Kinshasa, Democratic Republic of the Congo)
Damien Sha Tshibey Tshibangu (Départment of Chemistry, Faculty of Science, University of Kinshasa, Kinshasa, Democratic Republic of the Congo)
Pius T Mpiana (Départment of Chemistry, Faculty of Science, University of Kinshasa, Kinshasa, Democratic Republic of the Congo)

IJFAC (Indonesian Journal of Fundamental and Applied Chemistry)
Vol 7, No 3 (2022): October 2022

SARS-Cov2, the COVID-19 main protease is set to be a good target for potential inhibitors especially from plants. 6LU7, the crystal structure of COVID-19 has been used for docking with natural compounds from Jatropha curcas and Jatropha gossypifolia. The following compounds identified within J. curcas have given good binding affinities than Azythromycin (control sample): 2-methyl anthraquinone, Curcusone D, Palmarumycin CP1, Apigenin, Jatropholone A, Jatropholone B, Spirocurcasone and Multidione. The best score is for Palmarumycin CP1 -8.2 Kcal/mol. All these compounds are R05 satisfied, good HIA scores and good pharmacokinetic properties. In J.gossypifolia, 2,24,25-Trihydroxylanosta-1,7-dien-3-one ; Cleomiscosin A, Citlalitrione, Gossypifan, Jatrophenone, Jatropholone A, Jatropholone B, Gadain, Gossypidien, Falodone and Gossypiline are having good binding affinities than Azythromycin (control sample). The best score is for Cleomiscosin A -8.2 Kcal/mol. All these compounds are R05 satisfied, good HIA scores and good pharmacokinetic properties. This study has shown anti-COVID-19 potential of these two plants.