Chapter 5 - In silico validation and ADMET analysis for the best lead molecules

Abstract

The present chapter was aimed to provide a comprehensive view toward the quality and bio-safety of selected lead molecules (Chapter 4) designed against the Brucella militensis 16M drug targets based on chemical absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis. Now-a-days, the applicability of ADMET analysis plays key roles in drug discovery and development. Therefore, the pharmacokinetic/pharmacodynamic properties for best potential ligand molecules were determined in this study using ADMET. In the present work the in silico analysis of ADME prediction for drug along with molecular descriptors calculation, drug likeness prediction, drug toxicity prediction, drug toxicity prediction was carried out by the PreADMET tool. The pharmacokinetic properties of the protein kinase inhibitors were identified by using FAFDrugs2 and the drug differentiation was done by ADME-Tox. Furthermore, quantitative structure activity relationships of lead molecules were also studied using Molinspiration Property Calculator (mipc). The results demonstrated that a total of 27 best lead molecules were identified by PreADMET exhibiting good biological activities like ion channel modulation, kinase inhibition activity, protease inhibition activity, enzyme inhibition activity against potential Brucella melitensis 16M drug targets. This in silico approach provides valuable information about the biological safety of humans, pharmacokinetic properties of drugs as well as their quality in terms of QSAR.