An In-Silico Evaluation of Gastro Intestinal (GI) Drugs Binding with Human Serum Albumin and Its Impact on the ADMET Properties
Abstract
Introduction: Molecular Docking techniques in association with properties confined to pharmacokinetics and pharmacodynamics were employed to ascertain the nature of interaction existing between Human Serum Albumin (HSA) binding with Gastro Intestinal (GI) drugs Objectives:The pharmaceutical industry is particularly interested in drugs to wide range of medications, affecting their distribution and potency and ultimately changing the drug's pharmacokinetics and pharmacodynamics properties. Since HSA has the potential to improve targeting while reducing therapeutic adverse effects, it is frequently used as a drug delivery method in clinical settings. Clarifying the structure, function, and characteristics of HSA–drug complexes is therefore crucial from the perspective of pharmaceutical sciences. The characteristics of drug binding sites in the subdomains of the HSA structure in the presence of various classes of GI drugs are explored through molecular docking methods. Additionally, we have provided a summary of the binding characterization of medicines' interactive relationship with HSA, which result in important clinical applications. Methods: The protein-drug-dye system of 10 conformers was subjected to Molecular Docking (Mol.Dock) studies using Auto Dock software version 4.2. The stable clusters were chosen in descending order of binding energy (B.E.). The HSA-drug complex docked obey’s the Lipinski rule of five. Results: The HSA-GI drug complexes binding energy (B.E.) were…
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