Exploring the Drug Potential of Phytochemicals as a Novel Therapeutic Drug Candidate for Herpesvirus: An In-silico Evaluation

Generally, the herpes virus is categorized into HSV-1 and HSV-2, with HSV-1 being transmitted through oral contacts. In contrast, HSV-2 is transmitted during sexual intercourse; hence known as genital herpes. In the infected individual, the majority of HSV infections are asymptomatic, although herpes can cause painful blisters or ulcers. On the other hand, HSV-2 infection increases the possibility of both transmission and contraction of HIV. In order to eradicate these viral infection complications and avoid the possibility of contracting HIV, few drugs have been prescribed for decades when infected with this viral infection. However, the prescribed drugs are not effective in eradicating this virus from infected individuals, which means few virus particles are latent after treatment with these drugs. Therefore, to investigate the novel anti-herpes potential of phytochemicals, the Maestro V13.3 was run with LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores and MM-GBSA. Ultimately, the docking result showed that all examined phytocomponents except ellagic acid had good docking values of − 8.321 (epicatechin), − 8.001 (rac 8-prenylnaringenin), − 7.531 (apigenin) and − 7.252 (−D-(+)-catechin) exhibited. In this in-silico assessment, we confirmed that the phytochemicals had more potential scores in docking scores, binding affinity, and MM-GBSA scores compared to the corresponding anti-herpes drugs. Apart from the molecular docking and MM-GBSA values, the phytochemicals were found to have good pharmacological potentials through pharmacophore and pharmacokinetic assessments. Moreover, we believe that compounds such as epicatechin, Rac 8-prenylnaringenin, apigenin and -D-(+)-catechin would reveal possible therapeutic effects when tested in-vitro and in-vivo trials. Finally, the present research suggests that although these molecules have such therapeutic potential, a detailed toxicological study of these molecules should be performed in a dose-dependent manner prior to clinical trials.