论文标题
在筛选一些天然生物活性化合物的硅酸盐中，可以预测对SARS-COV-2（COVID-19）蛋白酶的潜在抑制剂
In Silico Screening of Some Naturally Occurring Bioactive Compounds Predicts Potential Inhibitors against SARS-COV-2 (COVID-19) Protease
论文作者
论文摘要
SARS-COV-2于2019年12月在中国武汉市确定为Covid-19，现在已被世界卫生组织宣布为大流行，其传播链和治愈都成为医疗界的一个棘手问题。与该大流行有关的有关治疗的报告仍然缺乏。我们坚信，自然本身为其在其中造成的任何复杂问题提供了一个简单的解决方案，促使我们在据报道对某些生物活性天然化合物进行的硅硅菌和叶子中发现的某些生物活性天然化合物进行了研究，该化合物是CaDaMBA的果实和叶子，这是在地球上建立的奇迹般的植物，旨在预测潜在的抑制前面的Virus。在B3LYP/631+G（D，P）水平上应用密度功能理论的这种九种天然化合物的基态配体结构建模后，我们已经使用SARS-COV-2蛋白酶进行了它们的分子对接，以计算结合亲和力，以计算在相互作用期间在Sototion位点筛选在Sototin controte蛋白的结合位点上的结合。在这九种自然存在的化合物中，有9种；灰酸似乎是COVID-19的潜在抑制剂，其次是ursolicac，Isovallesioacioationamine，vallesioacioationhotamine，cadambine，cadambine，Vincosamide-N-氧化物，等氢氨基氨基 - 甲基糖，氯酸酯，氯酸和D-Myo-yo-Inositol。因此，这些生物活性的天然化合物或它们的结构类似物可以作为抗COVID19药物探索，它将具有无性合成的特征，并且由于其自然发生而具有较小或没有副作用。与植物化学物质相关的溶解度和溶剂效应可能是关注点。邀请对这些提出的天然化合物或它们的结构类似物进行的体内研究，以设计和开发潜在的药物/疫苗来治疗Covid-19的大流行。
SARS-COV-2 identified as COVID-19 in Wuhan city of China in the month of December, 2019 has now been declared as pandemic by World Health Organization whose transmission chain and cure both have emerged as a tough problem for the medical fraternity. The reports pertaining to the treatment of this pandemic are still lacking. We firmly believe that Nature itself provides a simple solution for any complicated problem created in it which motivated us to carry out In Silico investigations on some bioactive natural compounds reportedly found in the fruits and leaves of Anthocephalus Cadamba which is a miraculous plant found on the earth aiming to predict the potential inhibitors against aforesaid virus. Having modeled the ground state ligand structure of the such nine natural compounds applying density functional theory at B3LYP/631+G (d, p) level we have performed their molecular docking with SARS-COV-2 protease to calculate the binding affinity as well as to screen the binding at S-protein site during ligand-protein interactions. Out of these nine studied naturally occurring compounds; Oleanic Acid has been appeared to be potential inhibitor for COVID-19 followed by Ursolic Acid, IsoVallesiachotamine,Vallesiachotamine,Cadambine,Vincosamide-N-Oxide, Isodihydroamino-cadambine, Pentyle Ester of Chlorogenic Acid and D-Myo-Inositol. Hence these bioactive natural compounds or their structural analogs may be explored as anti-COVID19 drug agent which will be possessing the peculiar feature of cost-less synthesis and less or no side effect due to their natural occurrence. The solubility and solvent-effect related to the phytochemicals may be the point of concern. The In-vivo investigations on these proposed natural compounds or on their structural analogs are invited for designing and developing the potential medicine/vaccine for the treatment of COVID-19 pandemic.
