Metwaly Ahmed M, Elkaeed Eslam B, Alsfouk Bshra A, Saleh Abdulrahman M, Mostafa Ahmad E, Eissa Ibrahim H
Pharmacognosy and Medicinal Plants Department, Faculty of Pharmacy (Boys), Al-Azhar University, Cairo 11884, Egypt.
Biopharmaceutical Products Research Department, Genetic Engineering and Biotechnology Research Institute, City of Scientific Research and Technological Applications (SRTA-City), Alexandria 21934, Egypt.
Plants (Basel). 2022 Jul 20;11(14):1886. doi: 10.3390/plants11141886.
The rare flavonoid, patuletin, was isolated from the flowers of growing in Egypt. The rarity of the isolated compound inspired us to scrutinize its preventive effect against COVID-19 utilizing a multi-step computational approach. Firstly, a structural similarity study was carried out against nine ligands of nine SARS-CoV-2 proteins. The results showed a large structural similarity between patuletin and , the ligand of SARS-CoV-2 RNA-dependent RNA polymerase (RdRp). Then, a 3D-Flexible alignment study of patuletin and verified the proposed similarity. To determine the binding opportunity, patuletin was docked against the RdRp showing a correct binding inside its active pocket with an energy of -20 kcal/mol that was comparable to that of (-23 kcal/mol). Following, several MD simulations as well as MM-PBSA studies authenticated the accurate binding of patuletin in the RdRp via the correct dynamic and energetic behaviors over 100 ns. Additionally, in silico ADMET studies showed the general safety and drug-likeness of patuletin.
从生长在埃及的[植物名称未给出]花朵中分离出了罕见的黄酮类化合物——紫铆亭。这种分离出的化合物的稀有性促使我们采用多步计算方法来仔细研究其对新冠病毒的预防作用。首先，针对九种新冠病毒蛋白的九种配体进行了结构相似性研究。结果表明，紫铆亭与新冠病毒RNA依赖性RNA聚合酶（RdRp）的配体[配体名称未给出]之间存在很大的结构相似性。然后，对紫铆亭和[配体名称未给出]进行的三维柔性比对研究证实了所提出的相似性。为了确定结合机会，将紫铆亭与RdRp进行对接，结果显示它在其活性口袋内正确结合，能量为-20千卡/摩尔，与[配体名称未给出]的能量（-23千卡/摩尔）相当。随后，几项分子动力学模拟以及MM-PBSA研究通过100纳秒以上正确的动力学和能量行为，验证了紫铆亭在RdRp中的准确结合。此外，计算机辅助ADMET研究表明紫铆亭具有总体安全性和类药性质。
