Molecular Dynamics Simulation and Pharmacoinformatic Integrated Analysis of Bioactive Phytochemicals from Azadirachta indica (Neem) to Treat Diabetes Mellitus

Table 6

QSAR-based bioactivity prediction for ligand validation.

Compounds CID	Prediction of activity spectra for substances (Pa = 0.3 to 0.7)
	Antidiabetic	Anticancer	Antiviral
CID-1886	×	√	√
CID-122801	√	√	√
CID-102090424	√	√	√
CID-101306757	√	√	×
CID 5311309 (control)	√	√	√

QSAR: quantitative structure-activity relationship; Pa: prediction of activity score as per PASS server. Pa score of 0.3 to 0.7 signifies moderate activity. ×: Pa score less than 0.3; ^√: Pa score in the range 0.3 to 0.7.