Exploring the Role of Selective Anti-Depressants on the Energetics and Binding Stability with Human Serum Albumin (HSA)
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 set of select anti –depressants. Objectives: In silico techniques were used to thoroughly examine binding studies of Human Serum Albumin (HSA), a well-known globular protein, as the host with selective anti-depressants on the energetics and binding stability (Guest). The energetics and binding affinity of host-guest complexes were determined using the molecular docking approach. The forces controlling the relative stability of the drug-protein complex were identified from the bimolecular interactions and the amino acids involved in binding, as well as the free energy change (docking score) upon complex formation. Materials and Methods: The protein-drug-dye system of various conformers was subjected to (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- anti depressant drugs complex docked obeys the Lipinski rule of five. Drugs that are selective serotonin reuptake inhibitors (SSRIs), such as Citalopram (CIT), Paroxetine (PAR), Fluoxetine (FLO), Sertraline (SER), Escitalopram (ESC), and Dapoxetine (DAP), as well as Central Nervous System (CNS) medications, such as Amitriptyline (AMT) and Oxazepam (OXA), were docked with HSA. The HSA- anti-depressants drugs…
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