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  –7.56  2.87 µM  Thr47, Leu164, Pro188, Gln187, Glu165, Ser189, Met190, Gln191, Leu192, Asn168, Gly167, Leu166  –9.4  129.60 nM  Gly126, Leu3, Cys284, Glu286, Arg4, Phe287, Lys5, Tyr280, Ser282, Ser279, Lys136  –116.60  –96.85  –19.75  0  Thr288, Thr290, Glu291, Arg294, Val299, Thr143, Tyr117, Cys116, Gly122, Ala115, Ser123, Gln8, Val150, Leu151, Glu152, Met6, Ser110
2.  Withanolide A  –8.93  285.01 nM  Gly182, Gly183, Tyr184, Glu185, Leu192, Gln191, Met190, Ser189, Gln187, Val50  –10.9  345 nM  Leu3, Arg4, Glu286, Tyr280, Phe287, Lys5, Cys284, Lys136, Ser279  –100.1  –84.54  –15.56  0  Phe272, Gly271, Leu268, Lys270, Asn269, Ser282, Leu283, Cys284, Asp285, Glu286, Lys136, Met198, Asn196
3.  Withanolide B  –8.12  1.12 µM  Glu185, Gly183, Gly182, Tyr184, Ser189, Met190, Gln191, Leu192  –9.7  72.23 nM  Lys270, Arg267, Leu268, Trp217, Phe218, Arg275, Gln256, Arg216, Thr254, Gly214  –104.12  –93.39  –10.74  0  Gly154, Asn153, Leu151, Glu152, Gly122, Tyr117, Ser123, Ala115, Thr143, Met6, Ser138, Ile140, Gln295, Arg294, Gly298
4.  Withanolide D  –7.68  2.34 µM  Gly182, Tyr184, Glu185, Ser189, Met190, Gln191, Leu192, Glu193  –9.3  145.58 nM  Glu54, Asn52, Tyr53, Arg40, Tyr81, Met57, Gln132, Ser131, Arg80, Val197, Thr239, Gly83  –111.44  –98.83  –12.61  0  Gly154, Asn153, Leu151, Glu152, Gln8, Gly122, Ser123,Cys116, Tyr117, Ala115, Thr143, Ile140, Ser138, Gln295, Met6, Arg294
5.  Withanolide E  –7.72  2.19 µM  Glu185, Tyr184, Gly182, Gln132, Glu193, Gly194, Leu192, Gln191, Met190, Ser189  –9.0  240.98 nM  Lys82, Gly83, Lys234, Ser131, Gln132, Ala107, Glu54, Tyr81, Arg80, Met57, Val197, Arg40, Thr239, Glu240  –104.61  –85.73  –18.88  0  Met6, Asn112, Ser110, Gln8, Val150, Glu152, Glu109, Thr288, Glu291, Gln295, Thr290, Arg294
6.  Withanone  –7.41  3.7 µM  Glu193, Leu192, Gln191, Met190, Ser189, Glu185, Tyr184, Gly183, Gly182, Gln132  –9.1  212.78 nM  Thr254, Arg216, Trp217, Arg275, Phe218, Lys260, Gln256, Leu268, Arg267, Lys270  –109.22  –100.63  –8.59  0  Arg294, Gln295, Ile140, Glu291, Glu152, Gly122, Ala115, Ser123, Met6, Gln8, Ala7, Ser110, Phe111, Val150, Asn112, Tyr149
7.  Viscosalactone B  –7.34  4.14 µM  Leu192, Gly167, Leu166, Glu165, Leu164, Gln191, Met190, Ser189, Pro188, Gln187  –9.5  107.69 nM  Lys5, Phe287, Glu286, Lys136, Met198, Asp285, Cys284, Leu283, Ser282, Arg4, Leu278, Ser279, Tyr280, Leu3  –100.67  –85.43  –15.24  0  Tyr125, Met6, Gly126, Lys5, Arg4, Leu3, Lys136, Leu278, Ser279, Tyr280, Cys284, Glu286, Phe287
8.  Anaferine  –6.19  29.14 µM  Gly183, Glu185, Tyr184, Gly182, Gln191, Leu192, Glu193, Gln132  –6.8  10.34 µM  Arg294, Gln295, Glu291, Gln8, Ser110, Lys5, Gly126, Ala7, Met6, Ser123, Gly122  –74.07  –60.38  –13.68  0  Tyr280, Leu3, Arg4, Lys5,Gly126, Tyr125, Val124
9.  Withasomnine  –6.06  36.09 µM  Tyr53, Ile51, Ser189, Gln191, Gln187, Pro188, Asp186, Thr47, His41, Leu164, Glu165  –7.1  6.20 µM  Arg294, Met6, Gln295, Glu291, Lys5, Asn112, Phe111, Gln8, Val150, Ser110, Leu151  –71.58  –63.14  –8.44  0  Ala79, Val60, Gly194, Met57, Ser58, Glu193, Gln132, Val197, Arg80, Thr195
10.  Oberadilol  –4.54  469.45 µM  Glu185, Tyr184, Gly183, Gly182, Gln132, Glu193, Leu192, Gln191, Met190, Ser189  –8.7  401.24 nM  Glu54, Tyr53, Arg40, Gly83, Val197, Arg80, Ser131, Thr239, Ala107, Glu240, Lys234, Lys82, Tyr81  –95.18  –81.58  –13.60  0  Trp217, Arg267, Leu268, Lys270, Phe272, Gly271, Gly273, Gly274, Arg275, Val219
11.  Poziotinib  –6.41  20.18 µM  Thr195, Gly194, Glu193, Leu192, Gln191, Met159, Tyr184, Gly182, Gln132  –8.4  710.54 nM  Met190, Gly167, Leu166, Ser189, Glu165, Ala141, Ile140, Phe139, Cys144, Thr47, His41, Pro188, Leu164, Gln187, Gln191  –103.87  –94.39  –9.49  0  Arg275, Gly274, Gly273, Trp217, Thr220, Asn221, Gly271, Lys270, Thr222, Arg267, Leu263