Gymnema sylvestre as a potential therapeutic agent for PCOS: insights from mRNA differential gene expression and molecular docking analysis

Future Journal of Pharmaceutical Sciences

Table 6 Medicinal chemistry of best docked phytocompounds having drug-likeness

Ligand	PubChem CID	QED	SA Score	Lipinski	CL	T1/2
Lupeol	259846	0.421	4.663	Accepted	17.929	0.01
beta-Amyrin	73145	0.387	4.56	Accepted	15.308	0.009
beta-Elemene	6918391	0.582	4.188	Accepted	6.199	0.063
Stigmasterol	5280794	0.457	4.571	Accepted	15.958	0.014
Gymnestrogenin	15560302	0.376	5.237	Accepted	8.78	0.06
Dammarane	9548714	0.42	4.366	Accepted	10.902	0.007

QED: A measure of drug-likeness based on the concept of desirability; SA Score: Synthetic accessibility score; PAINS: Pan Assay Interference Compounds; Lipinski Rule of 5: Molecular weight less than 500 daltons, nHD < 5, nHA < 10, and lipophilicity < 4.15; CL: Clearance rate; T1/2: Half-life of the small molecules