3-D structural interactions and quantitative structural toxicity studies of tyrosine derivatives intended for safe potent inflammation treatment

Puratchikody, Ayarivan; Sriram, Dharmaraj; Umamaheswari, Appavoo; Irfan, Navabshan

doi:10.1186/s13065-016-0169-9

Table 4 Interaction energy values of tyrosine derivatives and celecoxib with COX-2 protein

From: 3-D structural interactions and quantitative structural toxicity studies of tyrosine derivatives intended for safe potent inflammation treatment

Name	C-Docker energy^a	–C-Docker interaction energy^a	Initial potential energy^a	Initial RMS gradient	Electrostatic energy^a	Potential energy^a	VDW energy^a	RMS gradient
Molecule_8	−78.7003	4.96727	−74.2658	16.3263	−199.774	−155.629	3.78158	0.09694
Molecule_54	−46.1094	3.80434	9.73689	40.9916	−161.106	−129.460	5.45173	0.09737
Molecule_23	−45.4158	1.08668	−2.98987	44.0659	−177.976	−139.880	5.17214	0.09761
Molecule_6	−40.1233	1.50834	339.920	91.3010	−131.124	−106.360	1.62197	0.09667
Molecule_14	−38.0308	9.72515	−93.3437	6.78104	−128.448	−98.3557	2.48238	0.08123
Molecule_50	−32.9449	−3.8949	25.7593	47.7124	−133.414	−112.472	−0.05903	0.08110
Molecule_25	−29.4798	14.5849	14.0717	43.5888	−142.506	−118.107	1.45489	0.07719
Molecule_51	−28.5191	0.90861	32.0508	46.2969	−130.255	−100.616	2.08610	0.08137
Molecule_24	−28.4505	16.3299	534.240	568.860	−140.619	−104.274	3.04089	0.09149
Molecule_11	−26.1386	6.71301	61.7373	44.7827	−151.439	−136.499	−1.89433	0.09066
Molecule_10	−23.4787	21.0787	71.8921	63.5300	−157.857	−126.759	6.24669	0.09716
Molecule_20	−21.3714	17.7833	−17.3987	40.1040	−120.253	−99.3152	4.00568	0.09156
Molecule_21	−20.4346	21.4014	−55.1410	4.32287	−79.2812	−58.7042	1.69521	0.08615
Molecule_57	−15.0159	13.1286	28.7444	53.0095	−162.501	−128.173	8.40306	0.09806
Molecule_58	−12.0458	3.82902	−56.6613	20.5821	−152.031	−129.655	3.88633	0.09311
Molecule_7	−5.28412	22.9306	55,568.4	75,666.6	−150.99	−121.105	1.02490	0.09610
Molecule_67	−3.39829	11.7573	26.7832	42.2915	−123.539	−103.737	2.94580	0.09285
Molecule_59	−1.19358	14.2210	−89.0706	14.9038	−132.811	−104.716	3.23357	0.08664
Molecule_13	0.274143	19.9477	73.5331	48.1590	−130.355	−111.012	0.14158	0.09153
Molecule_17	0.957257	13.0669	−13.8560	6.29743	−42.2671	−25.9434	−1.71694	0.08943
Molecule_15	0.961175	18.3100	−37.7612	6.14656	−75.5862	−50.066	3.31430	0.08757
Molecule_102	4.763580	38.6705	−1.47768	6.52181	−20.0264	−13.5243	−6.95490	0.08871
Molecule_52	7.997040	16.8484	487.293	105.229	−155.493	−119.589	−0.16776	0.09978
Molecule_26	8.272020	21.8179	42.0749	38.5993	−138.631	−94.2976	2.46568	0.08678
Molecule_146	8.494660	38.3012	13.8468	6.52572	−12.4255	−7.32723	−7.01223	0.09203
Molecule_103	9.218700	41.1444	−0.67757	6.08668	−21.515	−13.0472	−4.12813	0.09382
Molecule_12	9.37307	23.8593	599.169	124.448	−133.207	−95.3196	−0.06212	0.09771
Molecule_99	10.0093	38.4689	10.9431	4.96463	−5.95502	0.97673	−4.40147	0.09965
Molecule_154	10.8974	42.4735	10.9119	7.15111	−16.5170	−5.14193	−5.71648	0.86146
Molecule_9	11.5098	24.9470	65.3320	46.7416	−120.920	−71.2045	2.39190	0.09569
Molecule_113	12.1402	41.6382	28,289.50	39,402.2	−136.929	−83.7555	2.70303	0.09185
Molecule_60	12.5198	19.1621	−13.2592	6.10851	−41.6039	−25.2553	−0.89500	0.08769
Molecule_115	12.5673	46.3928	−11.8405	6.12586	−44.0638	−23.2031	1.68847	0.09377
Molecule_141	12.8093	32.4320	−5.41508	4.20617	−29.7202	−17.6498	−0.35700	0.09705
Molecule_117	17.0983	38.6338	2021.79	2299.10	59.3405	96.7284	3.50862	0.09529
Celecoxib	17.33395	33.9253	13.8933	42.5446	−139.661	−117.986	6.21732	0.09936
Molecule_142	17.3898	38.1553	−79.2244	15.0265	−128.565	−93.4084	2.66973	0.09101
Molecule_100	17.9025	29.9299	6222.05	6373.98	−160.241	−112.801	1.91017	0.08234
Molecule_105	17.9411	39.9044	3.14311	5.19254	−19.9248	−12.5248	−3.32516	0.09908
Molecule_110	18.7239	44.9821	6.43866	5.82078	−15.4753	−6.75722	−1.88785	0.09904
Molecule_107	20.4115	36.5229	18.9587	5.76753	−11.5264	0.057840	−2.43628	0.09055
Molecule_98	20.7154	30.5548	−1.67995	5.36936	−21.3184	−9.82350	−1.23215	0.09869
Molecule_104	23.4169	41.1073	6.86145	4.83158	−23.4274	−2.71648	−5.74037	0.0969
Molecule_114	24.2130	49.8248	5.38092	5.21023	−12.5330	−4.10493	−4.12701	0.08961
Molecule_101	24.4073	38.7888	9.88176	16.3253	−17.7871	−5.53674	−3.82927	0.08234
Molecule_143	25.1057	38.8955	4.73240	5.43985	−23.7807	−9.70408	−2.10607	0.08908
Molecule_159	25.8484	38.2027	6.37157	5.98037	−34.4232	−3.90721	−5.13228	0.09613
Molecule_122	26.6459	39.9598	2.21425	6.49133	−34.9642	−14.2581	−6.04252	0.08389
Molecule_111	29.4514	42.7783	38.9483	46.4718	−127.864	−82.6885	3.20745	0.08620
Molecule_118	30.2871	43.3848	13.8351	7.06563	−23.0209	−1.49548	−7.16945	0.08975
Molecule_144	31.0438	41.6663	16.4609	6.42745	−18.8412	4.78885	−6.92729	0.09901
Molecule_150	34.7730	46.4684	36.3206	7.23252	−7.94199	11.2902	−2.19893	0.08886
Molecule_112	35.1376	46.2887	8.39953	6.33198	−33.0042	−4.69838	−5.58198	0.09233
Molecule_151	35.3649	45.4588	33.7593	7.10073	−14.0113	18.3148	−3.51091	0.08832
Molecule_152	41.9392	45.3560	90.9266	30.9076	−12.7073	16.6751	−3.82475	0.09296

^aThe energies of the molecules are indicated in kcal/mol unit

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ISSN: 2661-801X

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