Abstract
Background: Alkaloids are nitrogen-containing compounds that are naturally occurring and have a variety of biological activities, including antimicrobial properties. In this study, the authors used a molecular docking approach to evaluate the anti-HIV potential of 64 alkaloids.
Methods: The authors used the Molegro Virtual Docker software to dock the alkaloids into the active sites of three HIV enzymes: protease, integrase, and non-nucleoside reverse transcriptase (NNRT). The docking scores were used to assess the potential of the alkaloids to inhibit the enzymes.
Results: The results showed the alkaloids to have good potential to inhibit the enzymes. Tubocurarine and reserpine were found to be the most potent alkaloids, with docking scores of -123.776 and - 114.956, respectively.
Conclusion: The authors concluded that tubocurarine and reserpine could be further promoted as potential lead molecules for the development of new anti-HIV drugs.
Graphical Abstract
[http://dx.doi.org/10.4084/mjhid.2011.001] [PMID: 21625304]
[http://dx.doi.org/10.47583/ijpsrr.2020.v64i01.028]
[http://dx.doi.org/10.3904/kjim.2014.322] [PMID: 27117317]
[http://dx.doi.org/10.1159/000445852] [PMID: 27403093]
[http://dx.doi.org/10.1056/NEJMoa1105243] [PMID: 21767103]
[http://dx.doi.org/10.1016/j.mtchem.2018.05.001]
[http://dx.doi.org/10.3390/molecules200713384] [PMID: 26205061]
[http://dx.doi.org/10.3390/molecules200611474] [PMID: 26111177]
[http://dx.doi.org/10.2174/13895575113139990069] [PMID: 23815583]
[http://dx.doi.org/10.2174/13895575113136660091] [PMID: 23815583]
[http://dx.doi.org/10.2174/1573409912666160915154939] [PMID: 27632987]
[http://dx.doi.org/10.1080/17415990701625035]
[http://dx.doi.org/10.2174/1573409911666150617113645] [PMID: 26081558]
[http://dx.doi.org/10.1016/j.bmcl.2010.01.086]
[http://dx.doi.org/10.1016/S1875-5364(21)60044-4] [PMID: 34092296]
[http://dx.doi.org/10.1016/B0-12-369400-0/00655-4]
[http://dx.doi.org/10.1038/s41429-020-0311-8] [PMID: 32398764]
[http://dx.doi.org/10.21608/jabps.2018.4088.1016]
[http://dx.doi.org/10.12991/mpj.2017.12]
[http://dx.doi.org/10.1093/ecam/nek011] [PMID: 16550222]
[http://dx.doi.org/10.1016/B978-0-444-63931-8.00010-2]
[http://dx.doi.org/10.1007/978-981-15-2361-8_5]
[http://dx.doi.org/10.1055/s-0033-1339711]
[http://dx.doi.org/10.1016/B978-0-08-091283-7.00127-2]
[http://dx.doi.org/10.22270/jddt.v1i2.34]
[PMID: 498086]
[http://dx.doi.org/10.1016/B978-0-7020-4084-9.00050-1]
[http://dx.doi.org/10.1016/S0031-9422(96)00865-5]
[http://dx.doi.org/10.1023/A:1014263722766]
[http://dx.doi.org/10.1073/pnas.1200473109] [PMID: 22665766]
[http://dx.doi.org/10.1016/B978-0-12-815723-7.00011-0]
[http://dx.doi.org/10.1016/j.seizure.2016.05.010] [PMID: 27262285]
[http://dx.doi.org/10.1021/jf501674r] [PMID: 24758700]
[http://dx.doi.org/10.1007/s10973-021-10780-9]
[http://dx.doi.org/10.1016/B978-0-7020-2933-2.00040-X]
[http://dx.doi.org/10.1016/S0031-9422(00)98615-1]
[http://dx.doi.org/10.1016/S0959-6380(01)80009-X]
[http://dx.doi.org/10.1021/acschemneuro.8b00711] [PMID: 30664352]
[http://dx.doi.org/10.1016/j.jep.2022.115270] [PMID: 35405250]
[http://dx.doi.org/10.1016/j.molstruc.2016.06.051]
[http://dx.doi.org/10.15171/ijpni.2015.14]
[http://dx.doi.org/10.1007/s11101-016-9477-x]
[http://dx.doi.org/10.1016/0031-9422(74)85016-8]