Molecular docking studies of phytochemicals against trehalose–6–phosphate phosphatases of pathogenic microbes

Beni-Suef University Journal of Basic and Applied Sciences

Table 1 Dependent variables (descriptors) of phytochemicals estimated using Schrödinger’s Qik-prop tool

S. no	Compound name	PubChem ID	LogP	Mol.Wt	nOH	nOHNH	Nb	Vol
1	Beta caryophyllene	5281515	5	208	0	0	0	788
2	Beta sitosterol	222284	9.3	416	2	2	6	1439
3	Carpaine	442630	6.3	482	10	4	0	1525
4	Catalposide	93039	− 1	492	19	6	7	1286
5	Chavicol	68148	4	156	2	0	3	563
6	4-methyl hydroxy cinnamic acid	445858	2	188	5	2	3	610
7	α-eudesmol	92762	5	224	2	2	2	830
8	α-Ionone	5282108	3	198	1	0	2	765
9	Kaempferol	5280863	2	302	10	5	1	794
10	Myricitin	5281672	5	334	14	7	1	826
11	Myristic acid	11005	5.3	230	4	2	12	1020
12	Quercetin	5280343	2	318	12	6	2	797
13	Rutin	5280805	1	626	20	11	6	1521
14	Stigmasterol	5280794	8.6	416	2	2	5	1440
15	α-terpinol	17100	2	156	1	1	1	632
16	Terpinoline	11463	3	140	0	0	0	601
17	3,5 diformyl 2,4,6 Trihydroxy toluene	854656	4	196	2	0	6	212
18	Ampicillin	6249	− 1	361	10	7	4	1040
19	Fluconazole	3365	0.4	320	7	1	5	935
20	Isoniazid	3767	− 0.7	145	3	2	1	487

Note: Log P lipophilicity, Mol.Wt molecular weight, nOH no. of H bond acceptors, nOHNH no. of H bond donors, nb no. of rotatabe bonds