AutoDock v4.2.6  AutoDock vina  iGEMDOCK v2.1
S. No.  Ligands  BE (kcal/mol)   K d  Interacting amino acids  BE(kcal/mol)   K d  Interacting amino acids  TE(kcal/mol)  VDW  HB  EI  Interacting amino acids   
1.  Withaferin A  –8.39  702.21 nM  Ile979, Leu983, Thr980, Gly981, Gln984, Tyr738, Leu983, Gln984, Thr980  –10.3  28.30 nM  Lys715, Ala753, Ala754, Asp757, Arg761, Leu846, Arg758, Pro651, Ile652, Leu843, Leu597, Gln599, Ala633, Val581, Tyr300, Thr302  –104.25  –83.69  –20.56  0  Arg453, Glu452, Asp454, Ser456, Arg449, Arg441, Val458, Pro459, Arg444, His445, Phe460, Pro466, Gly464, Ser461, Lys465   
2.  Withanolide A  –9.78  67.23 nM  Gln984,Leu983, Thr980, Gly981, Arg977, Phe952, Tyr738  –10.5  19.50 nM  Ile299, Ala754, Ser750, Thr302, Ala753, Val581, Leu843, Gln599, Ile652, Arg758, Lys715, Gly653, Asp757, Tyr300, Arg761, Pro651, Leu846  –97.67  –85.32  –12.35  0  Ile652, Pro651, Thr302, Tyr300, Ile299, Gln301, Ser750, Ala754, Arg747, Gly751, Lys715   
3.  Withanolide B  –9.4  129.59 nM   Gln984, Thr980, Leu983, Gly981, Arg977, Phe952, Tyr738, Asp976  –10.4  23.67 nM  Ser950, Asn951, Gly981, Arg977,Thr980, Asp976, Asp976, Phe952,Gln984, Leu983, Gln947, Phe741, Ser985, Tyr738  –100.62  –94.31  –6.32  0  Lys715, Asp757, Ala753, Arg761, Arg758, Ala754, Leu846, Gly653, Ile652, Pro651, Tyr300   
4.  Withanolide D  –9.1  212.78 nM  Thr980, Gly981, Leu983, Tyr738, Phe952, Gln984, Asp976, Ile979  –10.7  11.45 nM  Ile299, Ala754, Pro651, Arg758, Arg761, Asp757, Leu846, Leu597, Lys715, Val581, Ile652, Ala633, Gln599, Leu843, Tyr300, Ser750, Ala753, Thr302  –103.3  –84.53  –18.77  0  Ala926,Leu927, Ser924, Gly928, Thr925, Gln931, Asn935, Lys297, Asp296, Ile295, Glu294, Val290   
5.  Withanolide E  –7.13  5.93 µM  Thr980, Gly981, Gln984, Arg977, Tyr738, Leu983  –9.5  99.21 nM   Lys715, Ala753, Ser750, Pro844, Thr302, Leu843, Ala633,Gln599, Ile652, Leu597, Val581, Ile299, Pro651, Ile650, Tyr300, Ala754  –99.34  –93.84  –5.49  0  Leu597,Ala633, Gln599, Ile652, Val581, Pro651, Thr302, Ile650, Tyr300, Ile299, Pro844, Leu843, Lys715, Ser750, Ala753, Ala754   
6.  Withanone  –6.49  17.46 µM  Thr980, Gly981, Gln984, Leu983, Phe741,Tyr738  –9.5  99.56 nM  Arg747, Gly751, Ala754, Pro651, Ile652, Lys715, Gln599, Val581, Tyr200, Leu843, Ala753, Thr302, Ser750, Ile299, Gln939, Gln301  –104.09  –85.03  –19.07  0  Leu810, Ala938, Asn942, Lys946, Thr943, Gln744, Arg747, Thr743, Ser289, Gln301, Val290, Lys291   
7.  Viscosalactone B  –7.6  2.69 µM  Gln987, Gln984, Leu983, Thr980, Asp976, Phe952, Gly981, Gln984, Thr988  –10.2  32.60 nM  Leu994, Ile995, Glu999, Ala998, Ile752, Arg1001, Ala997, Glu755, Gln936, Asp932, Ile299, Asp296, Tyr300, Gln301, Gln939, Arg747, Ala748, Gly751, Arg996  –121.82  –89.39  –32.43  0  Arg563, Arg315, Phe551, Gln550, Asn530, Gly531, Asn505, Leu504, Leu503, Ser380, Phe379, Cys378, Arg965, Asn530, Gly551   
8.  Anaferine  –6.94  8.16 µM  Gln947, Phe741, Ser985, Gln984, Gly981, Tyr738, Phe952, Leu983, Thr980, Ile979, Asp976  –7.0  6.40 µM  Arg747, Thr943, Gln744, Thr988, Gln987, Phe741, Gln947, Ser985, Tyr989, Leu944, Ala940, Gln992  –84.12  –69.13  –14.99  0  Arg965, Leu374, Lys373, Tyr352, Cys378, Leu503, Phe501, Met417, Val369, Ser370   
9.  Withasomnine  –5.87  49.69 µM  Gln947, Phe741, Ser985, Gln984, Gly981, Leu983, Phe952, Asn951, Tyr738, Ser950  –7.1  6.25 µM  Leu963, Ser728, Cys725, Val958, Leu948, Phe558, Asp557, Phe837, Asn960, Thr535, Thr533, Asp727, Leu959  –80.03  –72.43  –7.60  0  Cys278, Phe262, Met263, Val276, Cys288, Lys287, Ser292   
10.  Arbidol  –4.91  251.65 µM  Phe952, Gln947, Gly739, Phe741, Tyr738. Gly981, Arg977, Thr980, Asp976, Thr980, Leu983, Gln984  –7.7  2.20 µM  Ala754, Ser750, Asn746, Arg747, Thr302, Gln599, Gln301, Val581, Tyr300  –83.02  –78.02  –5  0  Leu859, Pro1035, Phe1034, Ser1033, Cys1014, Val1015, Gln883, Leu1016, Pro879, Gly862   
11.  Hydroxychloroquine  –5.25  142.18 µM  Gln984, Leu983, Thr980, Ile979,Ser985, Gly981, Phe741, Gln947, Tyr738, Phe952  –7.0  7.0 µM  Ala753, Ser750, Pro651, Lys715, Leu843, Gly653, Ile652, Val581, Tyr300, Thr302, Gln599, Leu597, Ile299, Ala754  –76.22  –68.13  –8.09  0  Lys1027, Gly1026, Val1022, Ser1012, Val1015, Gln766, Lys768