Since ancient times to till now, viruses such as dengue, herpes virus, ebola, AIDS, influenza, ebola, chicken meat and SARS have been roaming around causing great health burdens. To fight against these contagious viruses, people rely heavily on medicinal plants to enhance their immune system of innate and adaptive. In this research, the preparation of ligands and proteins was performed using the Maestro V.13.2 module tool. This software, consisting of LigPrep, Grid Generation, SiteMap and Glide XP, has each contributed significantly to the preparation of ligands and proteins. Ultimately, the research found that (R)-(+)-rosmarinic acid was found to have significant docking scores of -10.847 for herpes virus, of -10.033 for NS5 and − 7.259 for NS1. In addition, the Pass Server prediction indicates that rosmarinic acid possesses a diverse spectrum of enzymatic activities, as Probability Active (Pa) values ​​start at > 0.751; whereas it has fewer adverse effects than the drugs prescribed for viruses. Accordingly, it was found that the rate of acute toxicity values ​​of rosamric acid. According to this analysis, we expect that the current research will reveal a clear route to finding a medicine that can successfully lessen the complications of numerous viruses without causing any harmful effects. Ultimately, we concluded that (R)-(+)-rosmarinic acid would expose significant antiviral effects in in-vitro and in-vivo experiments and also this research would be a valuable asset for future especially those who wish to discover a drug molecule for variety of viruses.

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.