Uncovering of Anti-dengue Molecules from Plants Prescribed for Dengue: A Computational Investigation
نویسندگان
چکیده
Dengue fever is a tropical disease spread worldwide, transmitted by the mosquito Aedes aegypti. It affects 100 million people worldwide every year and half cases of dengue hemorrhagic are registered. At present, it poses sever health burden as combined infections COVID-19. Currently, infection with COVID-19, becoming serious burden. To identify active molecule, Maestro V12.7 was used different tools including LigPrep, Grid Generation, SiteMap, Glide XP Docking, Pharmachophores MM-GBSA. The UNRESS tool also to assess protein stability this protein. docking result showed that all examined phytocomponents except berberine -(+)-l-alliin had good scores -8.577 (azadirachtin), -8.112 (curcumin), -7.348 (apigenin) -6.028 (andrographolide). However, possessed hydrogen-bonding interactions RdRp. In addition, molecular dynamic simulations demonstrate complex azadirachtin has solid understanding precise interactions. As per research results, present suggests first statement against NS5 RNA-dependent RNA polymerase domain (RdRp), despite extensive on molecule in previous investigations. Furthermore, we anticipate molecules such curcumin, apigenin, andrographolide would show beneficial effects while vitro vivo studies conducted virally related objects. Since performed ADMET pharmacokinetic properties research, feel phytochemicals screened anti-dengue may not need be evaluated for toxicological effects.
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ژورنال
عنوان ژورنال: Chemistry Africa
سال: 2022
ISSN: ['2522-5766', '2522-5758']
DOI: https://doi.org/10.1007/s42250-022-00421-5