p-di-pyrrole Benzene Derivatives - A New Class of Highly Active HIV-1 CA Inhibitors

Nilanjana Biswas Sangita Ghosh, Arijit Bag
2021 Acta Scientific Pharmaceutical Sciences  
In spite of so many FDA approved HIV drugs, HIV infections and deaths are increasing across the glob. Thus, HIV research is still important and challenging. Finding of low cost highly effective mutation resistant HIV drug is the prime destination of HIV researchers. Small organic molecules may be cost effective if they provide desired drug activities in this regards. Objective: Finding of small organic molecules with high HIV drug potency is the main target of present research. Since HIV-1
more » ... h. Since HIV-1 capsid assembly inhibitors (CA) are mutation resistant, we focused on finding of inhibitors of this class. Methods: Few randomly selected small organic molecules are tested as HIV-1 CA inhibitors through molecular docking using Docking Server. Only effective compounds are used for further calculations to predict IC 50 , CC 50 , LogP. For these cal-culations, Density Functional theory (DFT), Quantum Computation Methodology (QCM), Relative IC 50 methodology (RICM) and group contribution methodology for LogP calculation are used. Results: HIV-1 CA inhibitory capacity of p-di-pyrrole benzene and its derivatives are found very good from the docking methods. It is observed that, among three compounds which are promising, o-ethyl p-di-pyrrole benzene has the highest inhibition constant as an HIV-1 CA inhibitor. Quantum computations of IC 50 , CC 50 and LogP also supported the docking results. o-ethyl p-di-pyrrole benzene shows desirable activity as HIV-1 CA inhibitor. Conclusion: Since o-ethyl p-di-pyrrole benzene is a small organic molecule it would be easily synthesizable and cost-effective. Thus, it may be a very good HIV drug. To exaggerate its prospect we have also studied and reported different important properties of these compounds like IC 50 , CC 50 , LogP, etc., which are required before pre-clinical trials. These results are also in favor of o-ethyl p-di-pyrrole benzene to be a drug in practice.
doi:10.31080/asps.2021.05.0689 fatcat:beuseyhz65exhjt26xb6eni6sq