通过计算机研究鉴定新的二氢菲衍生物作为抗sars - cov -2药物的前景

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Main Group Chemistry Pub Date : 2023-01-10 DOI:10.3233/mgc-220127
I. Yamari, Ossama Abchir, H. Nour, M. El kouali, Samir CHTITA
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引用次数: 7

摘要

为了研究、评价和发明抑制SARS-CoV-2活性的新化合物,对一系列已报道的39个取代的9,10 -二氢菲衍生物进行了定量构效关系(QSAR)研究。使用Gaussian 09和ChemOffice程序计算所使用的分子描述符,以确定它们对所研究活性的影响。然后利用主成分分析(PCA)消除冗余信息,减少描述符的数量。根据经济合作与发展组织(OECD)确定的原则,采用多元线性回归(MLR)建立分子模型,并通过外部和内部验证、y随机化检验和适用域进行验证。此外,我们利用ADMET和分子对接来评估开发的化合物的毒性,以确定它们形成稳定络合物的最佳位置。因此,有可能利用4个分子开发出既能抑制SARS-CoV-2又不会产生副作用的新药。
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Identification of new dihydrophenanthrene derivatives as promising anti-SARS-CoV-2 drugs through in silico investigations
To research, evaluate, and invent novel compounds that inhibit SARS-CoV-2 activity, a series of reported 39 substituted 9, 10-dihydrophenanthrene derivatives were subjected to a quantitative structure-activity relationship (QSAR) study. Gaussian 09 and ChemOffice programs were used to calculate the molecular descriptors employed to determine their impact on the studied activity. Then we reduced the number of descriptors by eliminating the redundant information using principal component analysis (PCA). The creation of molecular models was done by using multiple linear regression (MLR) according to the principles established by the Organization for Economic Co-operation and Development (OECD) and the validation by using external and internal validation, Y-randomization tests, and domain of applicability. Moreover, we evaluated the toxicity of developed compounds using ADMET and Molecular docking to determine their optimal position to form a stable complex. As a result, four molecules may be used to develop a novel drug that can inhibit SARS-CoV-2 without causing the side effect.
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来源期刊
Main Group Chemistry
Main Group Chemistry 化学-化学综合
CiteScore
2.00
自引率
26.70%
发文量
65
审稿时长
>12 weeks
期刊介绍: Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.
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