Supplementary Materials



Supplementary MaterialsIdentification of potential inhibitors of SARS-CoV-2 Main Protease and Spike receptor from ten important spices through structure based virtual screening and molecular dynamic studyDebanjan Sen1, Pradip Debnath2, Bimal Debnath3, Samhita Bhaumik4, Sudhan Debnath2*1Department of Pharmacy, BCDA College of Pharmacy & Technology, Jessore Road South, Hridaypur, Kolkata, West Bengal, 700127, India 2Department of Chemistry, M.B.B. College, Agartala, Tripura, 799004, India3Department of Forestry and Biodiversity, Tripura University, Suryamaninagar, Tripura, 799022, India4Department of Chemistry, Women's College, Agartala, Tripura, 799001, India*Author for correspondence: HYPERLINK "mailto:bcsdebnath@" bcsdebnath@Sl. NoCONTENTSPage No1Figure S1. Superposition of the docked co-ligand (sky coloured) on their respective crystallographic bound conformation (green) N3 of Mpro22Figure S2. The docking poses of ligands 7?163-53Figure S3. Structure and activity (IC50) of ten known SARS-CoV main protease inhibitors and two SARS-CoV-2 main protease inhibitors 64Figure S4. 2D ligand interaction diagram of ten known SARS-CoV main protease inhibitors and two SARS-CoV-2 main protease inhibitors remdesivir and favipiravir with their active site amino acid residue interaction and XP Glide score7-85Figure S5.The docking poses of hits 22?30 with spike 10-126Figure S6. Atomistic positions of 4-6lu7 system and 6-6lu7 system137Table S1. The name and structure of 20 hits against Mpro and spike receptor compounds on the basis of docking score and their sources14-16Figure S1. Superposition of the docked co-ligand (sky coloured) on their respective crystallographic bound conformation (green) N3 of Mpro. Figure S2. The docking poses of 7?16 (A: 2D ligand interaction diagram with Mpro, like hydrogen bond donor, hydrogen bond acceptor, π-π stacking, B:3Dligandinteractions like hydrogen bond donor, hydrogen bond acceptor, π-π stacking, C: Position in the active site), docked with main protease. The 2D ligand interactions are depicted with different colors: pi-pi (green line), hydrogen bond (violet arrow line). The 3D ligand interactions depicted hydrogen bond (purple dotted line), pi-pi (doted sky line). Figure S3. Structure and activity (IC50) of ten known SARS-CoV main protease inhibitors and two SARS-CoV-2 main protease inhibitorsFigure S4. 2D ligand interaction diagram of ten known SARS-CoV main protease inhibitors and two SARS-CoV-2 main protease inhibitors remdesivir and favipiravir with their active site amino acid residue interaction and XP Glide score. Reference:R. Ramajayam, Kian-Pin Tan, Hun-Ge Liu, Po-Huang Liang, Synthesis and evaluation of pyrazolone compounds as SARS-coronavirus 3C-like protease inhibitors, Bioorganic & Medicinal Chemistry 18 (2010) 7849–7854, doi:10.1016/j.bmc.2010.09.050.UsmanBacha, Jennifer Barrila, Adrian Velazquez-Campoy, Stephanie A. Leavitt, and Ernesto Freire, Identification of Novel Inhibitors of the SARS Coronavirus Main Protease 3CL, Biochemistry 2004, 43, 4906-4912.Li Wang, Bo-Bo Bao, Guo-Qing Song, Cheng Chen, Xu-Meng Zhang, Wei Lu, ZefangWang, Yan Cai, Shuang Li, Sheng Fu, Fu-Hang Song, Haitao Yang, Jian-Guo Wang, Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoVmainprotease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study, European Journal of Medicinal Chemistry, 10.1016/j.ejmech.2017.05.0454.Yung-Fang Tu, Chian-ShiuChien , Aliaksandr A. Yarmishyn, Yi-Ying Lin, Yung-Hung Luo , Yi-Tsung Lin, Wei-Yi Lai, De-Ming Yang, Shih-Jie Chou, Yi-Ping Yang, Mong-Lien Wang and Shih-HwaChiou, A Review of SARS-CoV-2 and the Ongoing Clinical Trials, Int. J. Mol. Sci. 2020, 21, 2657; doi:10.3390/ijms21072657Figure S5. The docking poses of hits 22?30 with spike receptor (A: 2D ligand interaction diagram like hydrogen bond donor, hydrogen bond acceptor, π-π stacking, B: 3Dligandinteractions like hydrogen bond donor, hydrogen bond acceptor, π-π stacking, C: Position in the active site) docked with spike receptor. The 2D ligand interactions are depicted with different colors: pi-pi (green line), hydrogen bond (violet arrow line). The 3D ligand interactions depicted hydrogen bond (purple dotted line), pi-pi (doted sky line).Figure S6. Atomistic positions of 4-6lu7 system and 6-6lu7 systemTable S1. The name and structure of 20 hits aginst Mproand spike receptor compounds on the basis of docking score and their sourcesCompound numberStructure with nameSource plant(s)4/23Ginger6Turmeric7Ginger8Ginger9/30Peppermint10Peppermint, Garlic, Turmeric11/26Ginger12Onion, Red chilli13Garlic14Onion15Zinger16Onion, Fenugreek (methi), Peppermint, Turmeric18Onion, Fenugreek (methi), Garlic, Peppermint20Ginger22Onion24Onion, Turmeric, Peppermint25Onion27Onion, Fenugreek (methi), Peppermint28Onion29Peppermint ................
................

In order to avoid copyright disputes, this page is only a partial summary.

Google Online Preview   Download