As a part of this study, Molinspiration software was used to determine their physicochemical parameters (log P, TPSA, nrotb, molecular weight, number of hydrogen bond donors and acceptors, molecular volume) for the evaluation of the compliance of the compounds to Lipinski's rule of five. (32) This rule states that most 'drug-like' molecules have log P [less than or equal to]5, molecular weight [less than or equal to]500, number of hydrogen bond acceptors [less than or equal to]10, and number of hydrogen bond donors [less than or equal to]5.
Moreover, the compliance of the compounds to Lipinski's rule of five was evaluated.
For further study, the ligands with low binding energy were selected based on the "Lipinski's rule of five," the selected ligands were then analyzed for the drug-relevant properties.
Parent curcumin and the four ligands were checked for the drug-relevant properties based on the Lipinski's rule of five. From the Table 3, it is evident that both curcumin and the four ligands satisfy the Lipinski's rule.
Besides, in reference to Lipinski's rule of five regarding drug-likeness, all of the compounds appeared to adhere to most of the rules with only one violation, where lipophilicity (log P) value exceeded 5 (Table 2).
Assessment from Lipinski's rule of five depicted that all of the valuable compounds can be classified as drug-like, thus suggesting an exceptional starting point for the compounds to be explored in future development.
The properties of each hit ligand have been studied for Lipinski's rule of five to know that the retrieved hits have druglike properties.
To predict the drugability of initial hits, these hits were filtered on Lipinski's rule of five (Table-1).
The famous Lipinski's Rule of Five
, for example, uses measures such as a molecular mass cutoff of 500 daltons to evaluate whether a compound might be absorbed and used by the body.
Lipinski's rule of five is of great help in the evaluation of drug like properties of compounds.
From Lipinski's rule of five the value must not be greater than 5.0 for the compounds if they are to interact normally with the enzymes inside human body.
A metric known as "Lipinski's rule of five
" is commonly used in drug design to figure out if a compound taken orally is biologically active and therefore a good drug candidate.