Efficacy and Toxicity Assessment of Different Antibody Based Antiangiogenic Drugs by Computational Docking Method

Table 3

Hex performed docked energies of drug (antibody) − receptor/enzyme and drug (antagonist/agonist) − receptor/enzyme in (KJ/mol). Data in parentheses indicate intermolecular interacting site and distance.

Receptor/enzyme	Drug/ligand
	Bevacizumab/Avastin	Trastuzumab/Herceptin	Known antagonist	Known agonist
() Androgen	−217.19; LYS17, A, 2HZ (Avastin) − ASP282, B, OD2 (androgen) = 5.01 Å]	−680.07; HIS689, A, CE1 (Herceptin) − ASN681, A, OD1 (androgen) = 5.44 Å]	Cyproterone = −195.13	Nandrolone = −239.81
() Beta-1	0.00; D10406, D, C2 (Avastin) − SER215, C, OG (beta-1) = 7.60 Å]	−480.80; SOG404, D, O2 (Herceptin) − ARG157, C, HE (beta-1) = 3.33 Å]	Propranolol = −205.44	Epinephrine = −150.35
() Beta-2	−200.73; VAL169, H, CG1 (Avastin) − LEU160, L, CD2 (beta-2) = 3.96 Å]	−655.19; ASN57, H, OD1 (Herceptin) − LYS270, A, 1HZ (beta-2) = 3.54 Å]	Propranolol = −218.25	Epinephrine = −148.88
() Dopamine-2; (D2)	−513.80; ARG13, C, 1HH1 (Herceptin) − ASN343, B, CB (D2) = 7.69 Å]	−299.85; ARG13, C, N (Herceptin) − TYR87, A, CZ (D2) = 6.13 Å]	Risperidone = −114.72	Cabergoline = −130.19
() Estrogen-α; (ER-α)	−327.20; GLU542, B, CB (Avastin) − HIS687, D, CB (estrogen-α) = 5.76 Å]	−712.68; GLN695, D1HE2 (Herceptin) − LEU372, B, CD2 (ER-α) = 5.75 Å]	Tamoxifen = −223.14	Ethinyl estrogen = −186.48
() GABA-A	−432.29; GLU75, A, OE2 (Avastin) − TYR27, B, HH (GABA-A) = 7.46 Å]	−680.98; GLU81, A, CB (Herceptin) − LYS68, B, CG (GABA-A) = 2.87 Å]	Flumazenil = −69.88	Diazepam = −127.70
() GABA-B	−626.88; THR23, D, CA (Avastin) − PHE112, A, HE2 (GABA-B) = 2.02 Å]	−641.84; THR267, B, HG1 (Herceptin) − THR114, A, HG2 (GABA-B) = 1.14 Å]	Saclofen = −170.79	Baclofen = −176.46
() Histamine-2; (H2)	−677.13; LYS241, B, CB (Avastin) − VAL51, A, CG1 (H2R) = 5.99 Å]	−687.69; VAL176, B, CB (Herceptin) − ILE77, A, CD1 (H2R) = 5.78 Å]	Ranitidine = −224.76	Betazole = −144.17
() Angiotensin II; type 1 (AT1)	0.00; NAG91, F, 04 (Avastin) − GLN287, B, CB (AT1) = 4.97 Å]	−369.66; THR486, F, CB (Herceptin) − TYR484, B, CD2 (AT1) = 4.34 Å]	Losartan = −268.32	Angiotensin II = −460.09
() NO synthase; (NOS)	−69.39; THR392, A, HG1 (NOS) −; ALA424, B, CB (NOS) = 3.04 Å]	−745.53; ASN206, B, 2HD2 (Herceptin) − ARG257, B, 2HH1 (NOS) = 5.19 Å]	NNA = −196.39	Substance P = −458.63
() Tyrosine kinase; (TK)	−294.73; GLN287, B, CB (Avastin) − ALA726, A, CB (TK) = 3.04 Å]	−567.61; ASP17, A, OD1 (Herceptin) − PRO675, A, CB (TK) = 3.69 Å]	Imatinib = −283.36	Not known
() Adrenoceptor alpha 2a; receptor (ADRA2A)	−633.40; ALA100, A, CB (Avastin) − GLN81, B, OE1 (alpha 2a) = 4.94 Å]	−740.85; TRP440, D, CE3 (Herceptin) – GLN341, C, OE1 (alpha 2a) = 7.80 Å]	Yohimbine = −182.45	Clonidine = −132.03
() Angiotensin converting enzyme (ACE)	−243.12; LYS363, A, 3HZ (Avastin) − LYS414, A, HZ2 (ACE) = 0.29 Å]	−403.71; SER210, A, HG (Herceptin) − THR212, B, HG1 (ACE) = 2.74 Å]	Lisinopril = −234.14	Not known
() Ca-channel	−241.56; LEU434, F, CD2 (Avastin) − ARG302, B, NH1 = 5.43 Å]	−652.58; GLU431, F, 0E2 (Herceptin) − ARG302, B, CG = 5.34 Å]	Nifedipine = −221.68	Not known
() Her-2/Neu	−376.03; THR231, B, CGZ (Avastin) − GLU18, C, OE2 (Her-2) = 10.36 Å]	−562.51; LYS213, B, 3HZ (Herceptin) − ARG12, C, HE (Her-2) = 2.18 Å]	Not known	Not known
() VEGF	−741.08; GLN79, V, OE1 (Avastin) − LYS16, W, CB (VEGF) = 10.92 Å]	−721.08; ALA13, A, CB (Herceptin) − GLN37, W, OE1 (VEGF) = 1.13 Å]	Not known	Not known