In Silico Study on Reverse Transcriptase Receptor for Anti-virus HIV Candidate from Secondary Metabolite Monascus sp.
Keywords:
antivirus HIV, Monascus sp., ADMET prediction, in silicoAbstract
HIV cases are still increasing along with the current increase in Corona Virus-19 (COVID-19) cases. HIV sufferers who also suffer from COVID-19 will experience a worsening of health status if they have comorbidities (comorbidities). The use of ARVs still has a toxic effect due to the large number of drugs consumed, so it is a reason not to continue treatment. This certainly endangers people with HIV during the pandemic because they will be more susceptible to COVID-19. Therefore, it is necessary to develop HIV antiretroviral drugs that are safe and comfortable for consumption for life, one of which is using Monascus sp. Monascus sp. have secondary metabolites that have potential as HIV antivirals. Lipinski rules have been applied, ADME and toxicity predictions have been carried out using the pkCSM application, molecular anchoring using Autodock 4.2.6 and visualized using Biovia Discovery Studio 2017 against secondary metabolites of Monascus sp. The results of the binding of the 40 test compounds to the HIV-1 Reverse Transcriptase (3V81) receptor showed that the best compound was Red derivate 2 at the 3V81 receptor with a higher free energy value than the original ligand (-8.16), namely (-11.93). This compound complies with Lipinski's rule, predicted ADMET. The results of this study have the potential for further development of HIV antiviral drugs.
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References
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