Computational Approach Towards Designing Potential HIV Inhibitors


It is imperative to continue efforts to identify novel effective therapies that can assist in containing the spread of HIV. Recently acquired knowledge about the HIV entry process points to new strategies to block viral entry. For most HIV strains, the successful infection of their target cells is mainly dependent on the presence of the CD4 surface molecule, which serves as the primary virus receptor. The attachment of the viral envelope to this cellular CD4 receptor can be considered as an ideal target with multiple windows of opportunity for therapeutic intervention. Therefore, drugs that interfere with the CD4 receptor, and thus inhibit viral entry, may be promising agents for the treatment of AIDS. The CD4-targeted HIV entry inhibitors Cyclotriazadisulfonamides represent a novel class of small molecule antiviral agents with a unique mode of action. The lead compound, CADA, specifically interacts with the cellularCD4receptor and is active against a wide variety of HIV strains. CADA may also act synergistically in combination with other anti-HIV drugs.

This work includes study of interaction between CADA and CD4, mode of inhibition of CD4, designing a better drug against HIV also with antibacterial activity adding value to the entry inhibitor.

In medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are discovered and/or designed. The process of drug discovery involves the identification of candidates, synthesis, characterization, screening, and assays for therapeutic efficacy based on their biological targets. The structure of the drug molecule can be modeled using computational tools.

Acquired immunodeficiency syndrome (AIDS) is a caused by the human immunodeficiency virus (HIV). HIV belongs to a subset of retroviruses called lentiviruses (or slow viruses) meaning that there is an interval — sometimes years — between the initial infection and the onset of symptoms. HIV is transmitted through direct contact of a mucous membrane or the bloodstream with a bodily fluid containing HIV. Although treatments for AIDS and HIV exist to decelerate the virus’ progression, there is currently no known cure. The different anti-HIV drugs available today are of three main types: NRTIs, NNRTIs and PIs. However, HIV Entry Inhibitors are being a major attention.

Considering these facts, the project was dedicated to designing HIV entry blocker by making the CD4 molecule unfavorable for interaction, moreover addition of antibacterial and antifungal properties to the drug designed. This work focuses on studying the involvement and role of CD4 receptor in HIV infection, its sequence and structural analysis, its binding site, site of interaction, inhibitors of CD4, their mode of action, and designing the drug molecule, etc.

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Robert har