Physicochemical and Pharmacokinetic Properties’ Screening of Selected Cardiovascular Agents: an in-silico Approach

Abstract

Abstract Cardiovascular (CVS) drugs are medications whose primary effects are experienced by the heart and blood vessels to treat cardiovascular disorders such as coronary artery disease, arrhythmias, high blood-pressure, heart failure and stroke. Evaluation of drug-likeness is a qualitative research approach in drug design that examines the drug-like properties of any chemical compound used as a lead in terms of factors such as oral bioavailability. These ADME parameters can be used widely in drug discovery to optimize the properties needed to convert lead candidates into safe and effective drugs for human use. An approach to estimate the passive gastrointestinal (GI) absorption and blood-brain barrier (BBB) access of drugs is the BOILED-Egg model from Swiss-ADME. In the current study, we virtually screened fifty-five bioactive CVS agents, which twenty-three were newly marketed agents and thirty-two were conventional agents. PubChem database for canonical smile collection, Molsoft server for physicochemical properties and drug-likeness screening, Schrodinger's software for ADME parameters, Microsoft Excel software for Heat-Map analysis, Swiss-ADME database for construction of BOILED-Egg model were utilized. The study results revealed that out of fifty-five screened bioactive drugs, forty-six drugs obeyed Lipinski's rule of five (RO5) and forty-five drugs obeyed Jorgensen's rule of three (RO3), were within recommended ranges of physicochemical and pharmacokinetic properties. Few of the compounds found in the Egg-yolk and Egg-white were predicted to pass the BBB and GI, respectively. It can be concluded that maximum of the screened bioactive drugs are proved to be potent drug candidates with good membrane permeability and oral bioavailability.