Additional file 1 of SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids
Creators: name: Gyebi, Gideon A.
name: Ogunyemi, Oludare M.
name: Ibrahim, Ibrahim M.
name: Ogunro, Olalekan B.
name: Adegunloye, Adegbenro P.
name: Afolabi, Saheed O.
Publisher: name: figshare
Year: 2021
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Molecular Biology
subject: Pharmacology
subject: 39999 Chemical Sciences not elsewhere classified
subject: FOS: Chemical sciences
subject: 69999 Biological Sciences not elsewhere classified
subject: FOS: Biological sciences
subject: 80699 Information Systems not elsewhere classified
subject: FOS: Computer and information sciences
subject: Cancer
subject: 110309 Infectious Diseases
subject: FOS: Health sciences
subject: 60506 Virology

description: Additional file 1: Table S1. Binding energies of bioactive terpenoids from African plants with higher affinity to human ACE2 and TMPRSS2, and SARS-Cov-2 S protein. Table S2. AutoDock scores (binding energies) of standard drugs and top 20 bioactive terpenoids with human Angiotensin-Converting Enzyme 2 (ACE2), Transmembrane Protease Serine 2 (TMPRSS2), and ACE2-Spike Receptor Binding Domain complex (ACE2-RBD). Table S3. AutoDock scores (binding energies) of standard drug and bioactive terpenoids from selected African phytochemicals to the spike protein of Coronaviruses. Table S4. Shows the number of clusters produced from TTClust, its representative frame for each of the protein-ligand complexes, and the interactions between the ligand and the protein from PLIP webserver for that frame. Figure S1. Energy profile of 24-methylene cycloartenol binding groups in human ACE2: (a) Energetic contribution to the Binding energy (d) Energetic contributions for each atom in the ligand. Number of poses in selected cluster: 68, best pose: 116 and binding site coordinate: 39.14, 35.33, and 12.71. Figure S2. Energy profile of T3 binding groups in human TMPRSS2: (a) Energetic contribution to the Binding energy (d) Energetic contributions for each atom in the ligand. Number of poses in selected cluster: 87, best pose: 40 and binding site coordinate: -2.96, 26.97, and 23.55. Figure S3. Energy profile of 3- benzoylhosloppone binding groups in SARS-Cov-2 S protein (a) Energetic contribution to the Binding (b) Energetic contributions for each atom in the ligand. Number of poses in selected cluster: 49, best pose: 571 and binding site coordinate: 214.85, 246.53, and 212.68. Figure S4. The representative structure for each cluster in cartoon representation, ligands in sticks representation and the types of interactions. Gray-dotted line: hydrophobic interactions, blue lines: H-bond interactions, yellow-dotted lines: salt-bridges interactions, and green-dotted lines: pi-stacking interactions. Single-letter amino acids are in red color. Figure S5. Summary of phamacokinetic properties of top binding terpenoids from African plants (a) T1: 24-methylene cycloartenol; (b) T3:11-Hydroxy-2 - (3,4-dihydroxybenzoyloxy) abieta -5,7,9(11),13-tetraene-12-one: (c) T5: 3- Benzoylhosloppone and (d) T6: Cucurbitacin B to the ACE2, TMPRSS2 and S protein of SARS-Cov-2.