Uncovering of Anti-dengue Molecules from Plants Prescribed for Dengue: A Computational Investigation

Abstract

Dengue fever is a tropical disease spread worldwide, transmitted by the mosquito Aedes aegypti . It affects 100 million people worldwide every year and half a million cases of dengue hemorrhagic fever are registered. At present, it poses sever health burden as combined infections of COVID-19. Currently, as a combined infection with COVID-19, it is becoming a serious health burden. To identify the active molecule, Maestro V12.7 was used with different tools including LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores and MM-GBSA. The UNRESS tool was also used to assess the protein stability with this dengue protein. The docking result showed that all examined phytocomponents except berberine and -(+)- l -alliin had good docking scores of -8.577 (azadirachtin), -8.112 (curcumin), -7.348 (apigenin) and -6.028 (andrographolide). However, berberine and -(+)- l -alliin possessed good hydrogen-bonding interactions with RdRp. In addition, molecular dynamic simulations demonstrate that the complex of azadirachtin and dengue protein has a solid understanding of the precise interactions. As per the research results, the present research suggests that this is the first statement of azadirachtin against NS5 RNA-dependent RNA polymerase domain (RdRp), despite extensive research on this molecule in previous investigations. Furthermore, we anticipate that molecules such as curcumin, apigenin, and andrographolide would show beneficial effects while in vitro and in vivo studies are conducted on virally related objects. Since we performed ADMET and pharmacokinetic properties in this research, we feel that the phytochemicals of the screened anti-dengue molecules may not need to be evaluated for toxicological effects.

Efficacy of Nilavembu Kudineer for Dengue Fever Management – An Overview of Clinical and Preclinical Evidences

“…In addition, a molecular docking study found that the andrographolide of A. paniculata has potential inhibitory activity against envelope protein and NS-5 methyltransferase of DENV [33]. Moreover, the andrographolide of A. paniculata showed a potential inhibitory activity against RNA dependent RNA polymerase of DENV [34].…”

“…Envelope protein and NS-5 methyltransferase Potential inhibitory activity [33] Andrographolide RdRp Potential inhibitory activity [34] RdRp: RNA dependent RNA polymerase, DENV: Dengue virus.…”

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

“…In order to evaluate the various physicochemical and pharmacokinetic features of the phytochemicals employed in this study, a pkCSM portal was used [11].…”

“…Apigenin is also found in the aerial parts and roots of Carum carvi Linn, Dichrostachys drupifera Mill, Digitalis purpurea L, Enicostemma littorale Blume, Eryngiumcampestre L, Kaempferia galanga L, Lonicera japonica L, Matricari arecutita L, Mentha piperita Wild, Petroselinum sativum Fuss, Passiflora speciesism L, Ruellia tuberosa L, Tanacetum vulgare L and Verbaseum Thapsus L [11]. Conversely, in southern India, the apigenin-containing Carica papaya L extract is used to treat dengue to strengthen the immune system.…”