Virtual Screening of Physicochemical and Pharmacokinetic Parameters of Selected Bryophyllum Pinnatum Constituents

The aim of this study is to determine physicochemical properties and drug likeness of selected plant constituents from Bryophyllum pinnatum by computational screening and to predict pharmacokinetic properties of selected plant constituents from Bryophyllum pinnatum by computational methods. Most of the constituents obeyed Lipinski’s rule and displayed drug like properties. The same constituents where also evaluated for ADME parameters using Qik Prop module of Schrodinger molecular modeling software. Lipinski's rule of five, which is represented by a numerical value known as the drug likeness score—a collective property that encompasses a compound's physicochemical properties, pharmacokinetics, and pharmacodynamics was used to calculate a number of molecular parameters. Mol Soft software was used to calculate the drug likeness model score. The majority of the 38 chemical constituents of Bryophyllum pinnatum that were screened had a positive drug likeness score and ≤1 Lipinskis rule violations. Two commercial anti-inflammatory medications, ibuprofen and diclofenac, with drug likeness scores of 0.59 and 0.65, were then compared to this data. This suggests that these particular chemical components might have strong oral bioavailability and favorable drug-like characteristics. From the data obtained, most of the chemical constituents lie in the recommended ranges and have the potential of forming lead molecules with good oral bioavailability