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SARS-CoV-2 Mpro inhibitors: Identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugsaShiv Bharadwaj, b,cEsam Ibraheem Azhar*, d,eMohammad Amjad Kamal, c,fLeena Hussein Bajrai, gAmit Dubey, hKanupriya Jha, gUmesh Yadava, aSang Gu Kang**, hVivek Dhar Dwivedi***aDepartment of Biotechnology, Institute of Biotechnology, College of Life and Applied Sciences, Yeungnam University, Gyeongsan, Gyeongbuk, Republic of Korea.bMedical Laboratory Sciences Department, Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.cSpecial Infectious Agents Unit, King Fahd Medical Research Centre, King Abdulaziz University, Jeddah, Saudi Arabia.dKing Fahd Medical Research Center, King Abdulaziz University, P. O. Box 80216, Jeddah 21589?, Saudi Arabia.eEnzymoics, 7 Peterlee Place, Hebersham, NSW 2770; ? Novel Global Community Educational Foundation, Australia.fBiochemistry Department, Faculty of Sciences, King Abdulaziz University, Jeddah, Saudi Arabia.gDepartment of Biochemistry, University of Allahabad, Prayagraj, India.hCenter for Bioinformatics, Computational and System Biology, Pathfinder Research and Training Foundation, India.gDepartment of Physics, Deen Dayal Upadhyaya Gorakhpur University, Gorakhpur, India.Corresponding authorsEIA; eazhar@kau.edu.saSGK; Email: kangsg@ynu.ac.krVDD; Email: vivek_bioinformatics@S1. Results and Disscussion. Virtual screening, re-docking and MM/GBSA analysis.Table 1. List of FDA approved drugs screened on the active pocket of 2019-nCoV-Mpro at Druglib database via MTiOpenScreen virtual screening web server. 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stinelZINC0000717736251-7.5101035SpiradolineZINC0000038752291-7.541036GisadenafilZINC0000340162041-7.5111037OmidolineZINC0000020199591-7.561038AmitriptylinoxideZINC0000014819691-7.531039FlotrenizineZINC0000315971221-7.5101040SertaconazoleZINC0000006063831-7.561041OndansetronZINC0000000044481-7.521042HepzidineZINC0000014820831-7.521043AvitriptanZINC0000006004341-7.591044Ce-224535ZINC0000346628921-7.5101045EndixaprineZINC0000000013511-7.531046TrandolaprilZINC0000038315641-7.5101047OxiconazoleZINC0000038732951-7.561048FluprofenZINC0000035983151-7.531049DeracoxibZINC0000006078031-7.561050CarmoterolZINC0000348539561-7.591051EnsaculinZINC0000015400031-7.58Figure S1. Imposed best poses for the selected drugs; (a) R428 (Cyan), (b) Etoposide (Organe), (c) MK-3207 (pink), (d) CEP-11981 (violet), (e) Teniposide (Red), (f) Orvepitant (olive green), (g) Vs-5584 (Red), (h) UK-432097 (fire red), (i) Tadalafil (yellow) and (j) Setileuton (blue), on the active pocket of SARS-CoV-2 Mpro.Figure S2. 2D intermolecular interaction of screened drugs; (a) R428, (b) Etoposide, (c) MK-3207, (d) CEP-11981, (e) Teniposide, (f) Orvepitant, (g) Vs-5584, (h) UK-432097, (i) Tadalafil, and (j) Setileuton, with active residues of SARS-CoV-2 Mpro. Also, hydrogen bond formation (pink arrows), hydrophobic (green), polar (blue), red (negative), violet (positive) and glycine (grey) interaction are depicted for respective docked complexes. Figure S3. 3D and 2D docked poses for SARS-CoV-2 Mpro-N3 inhibitor exhibits active pocket occupany and intermolecular interaction with active residues, respectively. In 2D diagram, hydrogen bond (pink arrows), hydrophobic (green), polar (blue), red (negative), violet (positive) and glycine (grey) interactions are depicted for SARS-CoV-2 Mpro-N3 inhibitor docked complex. Table S2. Total Molecular Mechanics Generalized Born Surface Area (MM/GBSA) binding free energy (kcal/mol) values computed for the SARS-CoV-2 Mpro docked with screened 10 FDA drugs complexes before MD simulation.Energy (kcal/mol)R428EtoposideMK3207Cept-11981TeniposideOverpitantVs-55584Uk432097TadafilSetileutonN3inhibitor?G Bind-50.88-81.14-47.43-61.88-77.65-62.43-52.99-52.39-49.12-64.82-84.75?G Bind Coulomb-29.89-28.26-14.18-13.53-20.55-36.59-13.59-10.33-10.68-15.34-30.57?G Bind Covalent10.219.247.264.579.032.161.1319.962.273.846.62?G Bind Hbond-2.79-2.92-0.8-0.18-2.31-0.72-0.83-4.36-0.95-1.35-3.51?G Bind Lipo-19.3-19.19-14.34-16-21.15-15.19-10.26-16.27-9.67-16.53-18.98?G Bind Packing-2.09-2.37-2.16-4.05-4.15-1.83-6.11-2.25-6.24-3.66-0.78?G Bind Solv GB44.5122.7127.7429.9425.6446.6822.2833.0123.7120.1838.88?G Bind vdW-51.55-60.35-50.94-62.63-64.16-56.94-45.59-72.13-47.56-51.96-76.42Lig Strain Energy14.52114.0448.8836.16812.0344.3111.23233.023.1743.92510.946Figure S4. Total Molecular Mechanics Generalized Born Surface Area (MM/GBSA) binding free energy (kcal/mol) values calculated for SARS-CoV-2 Mpro-N3 inhibitor docked complex before MD simulation.S1.3. Molecular dynamics simulation analysis.Table S3. List of interacting residues in the extracted snapshot of respective screened drugs and reference compound N3 inhibitor docked with SARS-CoV-2 Mpro.S. no.DrugH-bondPi-PistackingHydrophobicPolarNegativePositiveGlycine1.R428Glu166-Met49, Cys145, Met165, Leu167, Pro168Thr25, His41, Ser46, His164, Gln189Glu166-Gly1702.Etoposide--Leu27, Phe140, Leu141,Cys145, Met165, Val186, Ala191Thr26, His41, Asn142, Ser144, His163, His172, Gln189, Thr190, Gln192Glu166, Asp187Arg188Gly1433.MK3207Glu166, Asn142-Leu50, Pro52, Ala191,Leu167, Pro168Ser46, Asn142, Gln189, Thr190Glu166-Gly1704.Cept-11981Val186(2), Ala193Phe185Met49, Met165, Leu167, Pro168, Pro184, Phe185, Val186, Ala191, Ala193Ser46, Thr169, Gln189, Thr190, Gln192Asp187Arg188-5.TeniposideGly143, Ser144-Met49, Leu141, Cys145, Met165, Leu167, Pro168His41, Asn142, Ser144, Gln189, Thr190, Gln192Glu166, Asp187Arg188Gly1436.OverpitantGln189, Gln192-Met49, Leu50, Met165, Leu167, Pro168, Ala191Ser46, Gln189, Thr190, Gln192-Arg188-7.Vs-5584Gln192His41(2)Leu27, Met49, Cys145, Met165, Leu167, Pro168, Val186His41, Ser46, His164, Gln189, Thr190, Gln192Glu166, Asp187Arg188-8.Uk432097Gln189, Ala191-Met49, Leu50, Met165, Leu167, Pro168, Val186, Ala191Ser46, Gln189, Thr190, Gln192Glu166, Asp187Arg188-9.TadalafilIle152Tyr154Phe8, Ile152, Tyr154Gln299Asp153Arg298Gly30210.SetileutinGlu166His41Met49, Cys145, Met165, Val186His41, Ser144, His163, His164, Gln189, Thr190, Gln192Asp187Arg188Gly143Figure S5. 2D intermolecular interaction for the extracted last snapshot of screened drugs, viz. (a) R428, (b) Etoposide, (c) MK-3207, (d) CEP-11981, (e) Teniposide, (f) Orvepitant, (g) Vs-5584, (h) UK-432097, (i) Tadalafil, and (j) Setileuton, with active residues of SARS-CoV-2 Mpro from 100 ns MD simulation trajectories. Also, hydrogen bond formation (pink arrows), hydrophobic (green), polar (blue), red (negative), violet (positive) and glycine (grey) interaction are depicted for respective docked complexes. Figure S6. Molecular interaction profiling as (a) 3D and (b) 2D docked poses for SARS-CoV-2 Mpro-N3 inhibitor after 100ns simulation interval. In 2D diagram, hydrophobic (green), polar (blue), red (negative), and violet (positive) interactions are depicted for the respective pose. Figure S7. RMSD values for alpha carbon atoms (violet color curves) of SARS-CoV-2 Mpro and protein fit ligand (red curves), viz. N3 inhibitor, were plotted with respect to 100 ns simulation time. Figure S8. RMSF plot generated for SARS-CoV-2 Mpro docked with selected compounds, i.e. (a) R428, (b) Etoposide, (c) MK-3207, (d) CEP-11981, (e) Teniposide, (f) Orvepitant, (g) Vs-5584, (h) UK-432097, (i) Tadalafil, and (j) Setileuton, during 100 ns molecular dynamics simulation. Figure S9. RMSF plot generated for SARS-CoV-2 Mpro docked with N3 inhibitor from 100 ns molecular dynamics simulation. Figure S10. RMSF plot generated for the selected compounds, i.e. (a) R428, (b) Etoposide, (c) MK-3207, (d) CEP-11981, (e) Teniposide, (f) Orvepitant, (g) Vs-5584, (h) UK-432097, (i) Tadalafil, and (j) Setileuton, docked with SARS-CoV-2 Mpro during 20 ns molecular dynamics simulation. Figure S11. RMSF plot generated for the fit N3 inhibitor on SARS-CoV-2 Mpro during 100 ns simulation interval. Figure S12. Protein-ligand interactions mapping recorded for SARS-CoV-2 Mpro-N3 innhibitor complex extracted from 100 ns MD simulations.Figure S13. 2D interaction mapping recorded for the screened drugs,viz. (a) R428, (b) Etoposide, (c) MK-3207, (d) CEPT-11981, (e) Teniposide, (f) Orvepitant, (g) Vs-5584, (h) UK-432097, (i) Tadalafil, and (j) Setileuton, with SARS-CoV-2 Mpro were extracted at 30% of the total MD simulation interaction interval. Figure S14. 2D interaction mapping recorded for SARS-CoV-2 Mpro-N3 inhibitor were extracted at 30% of the total MD simulation interaction interval.S1.4. Post-molecular dynamics simulation analysis. S1.4.1. Binding free energy calculations.Table S4. Net binding free energy (kcal/mol) values computed for the sanpshots extracted from respective simulation trajectories of SARS-CoV-2 Mpro docked with screened 10 FDA drugs given with standard deviation. Entry NameR428EtoposideMK3207Cept-1181TeniposideOverpitantVs-55584Uk432097TadafilSetileuton?G Bind-49.57±7.85-76.32±10.82-46.32±1.57-68.39±9.2-73.66±5.64-47.69±20.85-55.53±3.59-56.94±6.43-48.99±0.19-60.6±5.97?G Bind Coulomb-27.15±3.88-29.31±1.48-26.68±17.67-15.13±2.26-18.68±2.64-28.38±11.62-12.8±1.12-24.4±19.89-11.02±0.47-17.07±2.45?G Bind Covalent5.79±6.256.31±4.144.76±3.543.07±2.137.07±2.780.9±1.791.08±0.0713.52±9.111.51±1.073.5±0.49?G Bind Hbond-1.76±1.46-2.91±0.02-1.21±0.58-0.74±0.78-2.26±0.08-0.6±0.18-0.93±0.14-3.05±1.86-0.88±0.11-1.1±0.35?G Bind Lipo-16.74±3.62-16.46±3.87-13.05±1.83-19.14±4.44-20.05±1.56-13.16±2.88-11.02±1.07-17.25±1.39-11.61±2.74-14.23±3.25?G Bind Packing-1.89±0.28-2.51±0.19-1.23±1.32-5.1±1.48-3.41±1.05-1.29±0.77-5.29±1.16-1.96±0.42-5.43±1.15-4.01±0.49?G Bind Solv GB38.38±8.6725.43±3.8437.18±13.3427.09±4.0323.04±3.6838.25±11.9318.03±6.0133.12±0.1619.97±5.2923.73±5.02?G Bind vdW-46.22±7.54-56.88±4.91-46.09±6.86-58.45±5.92-59.37±6.77-43.43±19.11-44.59±1.41-56.92±21.51-41.54±8.51-51.41±0.78Ligand Strain Energy7.85±9.4411.36±3.795.53±4.754.01±3.059.93±2.984.03±0.392.66±2.0222.88±14.342.22±1.356.6±3.78Figure S15. Net binding free energy (kcal/mol) values calculated for snapshots extracted for the docked complexes SARS-CoV-2 Mpro-N3 inhibitor from 100 ns MD simulation trajectories. S1.4. Essential dynamics and dynamic cross-correlation matrix analysis.Figure S16. Total percentage of mean square displacements in residue position deviations were logged in each direction are grouped by equivalent eigenvalue (PCs) for the Cα carbon atoms of viral protease extracted from 100ns simulation interval.Figure S17. (a) Total percentage of mean square displacements in residue position deviations, (b) PCA analysis and (c) Dynamic cross correlation analysis of 100 ns MD simulation trajectories for SARS-CoV-2 Mpro-N3 inhibitor. Herein, cyan color explains positive correlation and cyan red signifies the negative correlation in the movement of residues during the course of 100 ns MD simulation interval. ................
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