Treating Diabetes Mellitus: Pharmacophore Based Designing of Potential Drugs from Gymnema sylvestre against Insulin Receptor Protein

Table 3

ADMET and QSAR properties of designed molecules.

Ligand properties	Conduritol A analogue	Conduritol B tetraacetate analogue	Conduritol C epoxide analogue	Conduritol D analogue
IUPAC name	3-Phenylcyclohex-5-ene-1,2,4-triol	Cyclohex-5-ene-1,2,3,4-tetrayl tetracarbonobromidate	5-Nitro-7-oxabicyclo[4.1.0]heptane-2,3,4-triol	(5S,6S)-5,6-Dihydroxycyclohex-3-ene-1,2-dione
Docking energy	−8.1 kcal/mol	−7.8 kcal/mol	−7.5 kcal/mol	−8.0 kcal/mol
Molecular weight	206.24	573.77	191.14	142.11
Number of hydrogen bond donors	3	2	3	2
Number of hydrogen bond acceptors	3	8	7	4
Solubility	−1.96	−5.87	−3.69	−0.43
TPSA	60.69	105.2	131.28	74.6
Number of rotatable bonds	1	8	1	1
Oral bioavailability	More than 70%	30%–70%	30%–70%	More than 70%
Absorption rate (Ka) min^−1	0.022	0.054	0.0011	0.005
Volume of distribution () (L/kg)	1.28	1.47	0.36	0.65
Violation	0	0	0	0
Toxicity	No	No	No	No
Drug likeness	−1.01	−2.36	−2.29	−2.97
Binding residues of 3LOH_E	Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Ala 466, Ser 467, Glu 471, leu 472, Gln 513, Lys 567, and Lys 582	Val 377, Arg 409, Trp 414, Lys 433, Cys 435, Ser 437, Glu 438, Lys 441, His 440, Ala 466, Cys 468, Asn 470, and Gln 513, Tyr 579	Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Ala 466, ser 467, Glu 471, leu 472, Gln 513, Lys 567, and Lys 582	Val 377, Asn 407, Arg 409, Lys 433, Cys 435, Glu 438, Lys 441, Gly 463, Ala 466, ser 467, Glu 471, leu 472, Pro 511, Gln 513, Asn 514, Lys 567, and Lys 582