Virtual Screening of Artemisia annua Phytochemicals as Potential Inhibitors of SARS-CoV-2 Main Protease Enzyme

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is a human coronaviruses that emerged in China at Wuhan city, Hubei province during December 2019. Subsequently, SARS-CoV-2 has spread worldwide and caused millions of deaths around the globe. Several compounds and vaccines have been proposed to tackle this crisis. Novel recommended in silico approaches have been commonly used to screen for specific SARS-CoV-2 inhibitors of different types. Herein, the phytochemicals of Pakistani medicinal plants (especially Artemisia annua) were virtually screened to identify potential inhibitors of the SARS-CoV-2 main protease enzyme. The X-ray crystal structure of the main protease of SARS-CoV-2 with an N3 inhibitor was obtained from the protein data bank while A. annua phytochemicals were retrieved from different drug databases. The docking technique was carried out to assess the binding efficacy of the retrieved phytochemicals; the docking results revealed that several phytochemicals have potential to inhibit the SARS-CoV-2 main protease enzyme. Among the total docked compounds, the top-10 docked complexes were considered for further study and evaluated for their physiochemical and pharmacokinetic properties. The top-3 docked complexes with the best binding energies were as follows: the top-1 docked complex with a −7 kcal/mol binding energy score, the top-2 docked complex with a −6.9 kcal/mol binding energy score, and the top-3 docked complex with a −6.8 kcal/mol binding energy score. These complexes were subjected to a molecular dynamic simulation analysis for further validation to check the dynamic behavior of the selected top-complexes. During the whole simulation time, no major changes were observed in the docked complexes, which indicated complex stability. Additionally, the free binding energies for the selected docked complexes were also estimated via the MM-GB/PBSA approach, and the results revealed that the total delta energies of MMGBSA were −24.23 kcal/mol, −26.38 kcal/mol, and −25 kcal/mol for top-1, top-2, and top-3, respectively. MMPBSA calculated the delta total energy as −17.23 kcal/mol (top-1 complex), −24.75 kcal/mol (top-2 complex), and −24.86 kcal/mol (top-3 complex). This study explored in silico screened phytochemicals against the main protease of the SARS-CoV-2 virus; however, the findings require an experimentally based study to further validate the obtained results.     

山东省区域发展与空间结构研究

以县市为单位对1995年和2004年两年的山东省区域经济差异变化过程进行了实证分析.按1995年和2004年两个年份分别计算各县市的综合经济实力,并按各县市的综合经济实力绘制两个年份的山东省区域经济差异空间结构分布图,以揭示山东省空间结构演化特征,并根据山东省空间结构演化特征分析山东省经济发展,并对山东省的空间结构演化及经济发展做出了预测.     

排山楼金矿床40Ar-39Ar年龄及其地质意义

采用Ar-Ar同位素测年法对辽宁排山楼金矿床矿化阶段形成的钾长石和似斑状花岗岩中的钾长石进行了测试,获得矿化阶段形成钾长石40Ar-39Ar坪年龄为(116.69±1.15)Ma,等时线年龄为(116.97±1.39)Ma,以及似斑状花岗岩中原生钾长石40Ar-39Ar坪年龄为(126.71±2.03)Ma,等时线年龄为(124.00±4.32)Ma的数据.前者代表了该矿床的形成年龄,即该矿床形成于早白垩世,后者表明金矿化不早于(126.71±2.03)Ma.这一成矿年龄与华北陆块北缘大部分金矿床的成矿年龄一致,表明华北陆块北缘绝大多数金矿床形成于中国东部中生代动力学体制发生转折的时期.     

关于山西省公共图书馆事业发展的几点思考

针对山西省公共图书馆的现状,提出了要从立法、布局、特色、人才和自动化建设等方面加强山西省公共图书馆的建设。     

加快西部民族地区经济发展进程的探索与思考

通过我国东西部生产力水平的不同、资本流动的差异以及不合理的产业结构制约等因素的分析，得出西部民族地区经济发展水平远远落后于东部沿海地区。这就必须采取各项有效措施，加快西部民族地区经济发展进程，缩小东西部地区之间的差距，实现区域经济协调发展。     

河北小五台山景观昆虫研究I.蝶类(一)

记述河北省小五台山景观昆虫鳞翅目蝶类8科75属117种,隶属于凤蝶科(3种),绢蝶科(3种),粉蝶科(13种),眼蝶科(20种),蛱蝶科(45种),灰蝶科(24种),弄蝶科(8种),喙蝶科(1种),其中14种为河北省新纪录.     

山西民营企业科技工作者激励状况研究

随着市场化经济的大力发展,山西省民营企业已成为推动山西区域科技创新与经济发展的主力军。民营企业科技工作者是民营企业运转的主体,合理有效的激励可以提高其工作的热情与效率。通过问卷调查与访谈的形式对山西民营企业科技工作者的激励状况进行了实证研究,并针对实际情况提出了相关对策建议。     

山东省区域产业结构空间整合研究

首先对山东省经济发展的瓶颈问题和优势机遇进行了分析,然后运用产业簇群理论,提出整合设想:按照价值链空间模式来布局区域产业集群,形成层次不同的高、中、低三个梯度区域,构建一个类似赤松要"雁行"产业空间蓝图。以求实现山东经济的可持续发展,成为中国经济的又一增长极。     

基于旅游生态足迹模型的河南省旅游业可持续发展研究

运用旅游生态足迹模型,计算河南省在2000—2013年的旅游生态足迹和旅游生态承载力.结果表明:在研究时段内,平均旅游生态赤字为0.111 7 hm~2/人,说明河南省旅游业处于不可持续发展状态.最后提出了未来旅游业可持续发展的建议.     

黑龙江省科技查新工作的现状及发展方向

阐述了科技查新工作的作用及意义,以黑龙江省科技情报研究所科技查新工作为例,分析了该省科技查新工作的现状及发展方向,并就其现存问题提出了改进建议。