Virtual screening, pharmacokinetics, and molecular dynamics simulations studies to identify potent approved drugs for Chlamydia trachomatis treatment

Future Journal of Pharmaceutical Sciences

Table 6 Physicochemical properties of selected compounds in comparison with standard drugs

Cpd no	MW	cLogP	cLogS	H–A	H–D	Violation	TPSA	R-Bond
16	315.284	1.864	− 3.903	8	2	Nil	116.74	5
23	341.188	2.992	− 4.374	6	2	Nil	115.71	3
32	354.148	3.146	− 5.357	7	2	Nil	107.51	4
36	420.473	6.868	− 6.523	4	2	1	61.69	6
37	427.499	4.673	− 5.985	8	2	Nil	116.74	8
39	368.31	3.564	− 4.239	6	2	Nil	80.15	6
44	402.406	1.920	− 5.6	10	2	Nil	153.33	6
50	393.236	3.618	− 4.216	6	3	Nil	91.15	6
51	375.336	1.369	− 3.701	10	2	Nil	135.2	8
Std1	349.41	− 1.657	− 1.565	7	3	Nil	138.02	4
Std2	460.438	− 2.184	− 1.43	11	7	2	210.85	2
Std3	554.588	− 3.011	− 2.953	15	4	2	287.82	8
Std4	494.883	− 1.578	− 2.166	11	7	2	201.85	2

MW = molecular weight; cLogP = calculated logP; sLogS = solubility; H-A = hydrogen bond acceptor; H-D = hydrogen bond donor; TPSA = total polar surface area; R-Bond = rotatable bond; Std1 = ampicillin; Std2 = oxytetracycline; Std3 = chlortetracycline; Std4 = ceftriaxone