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In silico evaluation of atazanavir as a potential HIV main protease inhibitor and its comparison with new designed analogs.
Yoosefian, Mehdi; Moghani, Maryam Zeraati; Juan, Alfredo.
  • Yoosefian M; Department of Chemistry, Graduate University of Advanced Technology, Kerman, Iran. Electronic address: myoosefian7@gmail.com.
  • Moghani MZ; Department of Nanotechnology, Graduate University of Advanced Technology, Kerman, Iran.
  • Juan A; Departamento de Fisica & IFISUR (UNS-CONICET), Universidad Nacional del Sur, Av. Alem 1253, 8000, Bahia Blanca, Argentina.
Comput Biol Med ; 145: 105523, 2022 06.
Article in English | MEDLINE | ID: covidwho-1814279
ABSTRACT
Starting three decades ago and spreading rapidly around the world, acquired immunodeficiency syndrome (AIDS) is an infectious disease distinct from other contagious diseases by its unique ways of transmission. Over the past few decades, research into new drug compounds has been accompanied by extensive advances, and the design and manufacture of drugs that inhibit virus enzymes is one way to combat the AIDS virus. Since blocking enzyme activity can kill a pathogen or correct a metabolic imbalance, the design and use of enzyme inhibitors is a new approach against viruses. We carried out an in-depth analysis of the efficacy of atazanavir and its newly designed analogs as human immunodeficiency virus (HIV) protease inhibitors using molecular docking. The best-designed analogs were then compared with atazanavir by the molecular dynamics simulation. The most promising results were ultimately found based on the docking analysis for HIV protease. Several exhibited an estimated free binding energy lower than -9.45 kcal/mol, indicating better prediction results than the atazanavir. ATV7 inhibitor with antiviral action may be more beneficial for infected patients with HIV. Molecular dynamics analysis and binding energy also showed that the ATV7 drug had more inhibitory ability than the atazanavir drug.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: HIV Protease Inhibitors / Atazanavir Sulfate Type of study: Experimental Studies / Prognostic study Language: English Journal: Comput Biol Med Year: 2022 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Main subject: HIV Protease Inhibitors / Atazanavir Sulfate Type of study: Experimental Studies / Prognostic study Language: English Journal: Comput Biol Med Year: 2022 Document Type: Article