Genomic landscape of the emerging XDR Salmonella Typhi for mining druggable targets clpP, hisH, folP and gpmI and screening of novel TCM inhibitors, molecular docking and simulation analyses

Table 7 Pharmacokinetic parameters of the top-scoring ZINC compounds for predicted targets in S. typhi

Targets - S. typhi	Compounds	Molar refractivity	Polar surface area topology (Å²)	Bioavailability	Lipinski violations	Lead likeness violations	Consensus Log P o/w	Skin permeation Log Kp (cm/s)
STY0490	ZINC19340748	79.18	129.97	0.55	0	3	−0.18	−7.94
	ZINC08738207	76.78	125.61	0.55	0	3	−0.48	−7.61
STY2284	ZINC09319798	77.53	147.15	0.55	0	0	0.42	−8.01
	ZINC71771245	88.40	71.71	0.55	0	0	1.96	−6.91
STY3473	ZINC00494142	55.39	112.53	0.55	0	1	−0.65	−7.72
	ZINC1614648	71.26	26.30	0.55	0	1	3.91	−4.19
STY4091	ZINC32918650	79.57	78.87	0.56	0	0	1.05	−8.46
	ZINC20389823	54.59	147.39	–	–	–	–	–

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