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盐酸氟奋乃静的实验光谱、电子性质（液相和气态）及对SARS-CoV-2主要蛋白酶的活性：密度泛函理论（DFT）和分子动力学（MD）模拟

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations.

作者信息

Al-Otaibi Jamelah S, Mary Y Sheena, Mary Y Shyma, Devi R Niranjana, Soman Sreejit

机构信息

Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia.

Thushara, Neethinagar-64, Pattathanam, Kollam, Kerala, India.

出版信息

J Mol Struct. 2022 Nov 5;1267:133633. doi: 10.1016/j.molstruc.2022.133633. Epub 2022 Jun 30.

DOI:10.1016/j.molstruc.2022.133633
PMID:35791370
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9244788/
Abstract

The Gaussian 09 DFT tool is used to investigate the formational electronic behaviour, reactivity analysis and biological properties of fluphenazine dihydrochloride (FDD). The quantum computation is used to determine the spectroscopic and vibrational assignments of FDD. The NBO method explains charge transfer and molecular interactions. Energy gap values are determined using FMO analysis in different solvents and toluene is a better solvent due to higher value of solvation energy. The UV-visible spectra are investigated in various solvents using the TD-DFT method. Electrostatic potential, the wave function related properties such as LOL, NCI and RDG are determined in gaseous phase. Furthermore, the drug likeness is analyzed. At last, a docking study with MD simulation is used to investigate FDD's antiviral activity against SARS-CoV-2 main protease.

摘要

使用高斯09密度泛函理论工具来研究盐酸氟奋乃静（FDD）的形成电子行为、反应活性分析和生物学性质。量子计算用于确定FDD的光谱和振动归属。自然键轨道（NBO）方法解释了电荷转移和分子相互作用。使用前线分子轨道（FMO）分析在不同溶剂中确定能隙值，由于溶剂化能值较高，甲苯是更好的溶剂。使用含时密度泛函理论（TD-DFT）方法在各种溶剂中研究紫外可见光谱。在气相中确定静电势以及与波函数相关的性质，如定位定域化轨道（LOL）、非共价相互作用（NCI）和相对密度梯度（RDG）。此外，还分析了药物相似性。最后，通过分子对接研究和分子动力学（MD）模拟来研究FDD对严重急性呼吸综合征冠状病毒2（SARS-CoV-2）主要蛋白酶的抗病毒活性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/fcd2bd4149e9/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/3f48bec45ab5/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/4c508ba10c3f/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/5b1d2a5e72e4/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/ba64aa203c78/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/f362fb4cae39/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/fcd2bd4149e9/gr6_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/3f48bec45ab5/gr1_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/4c508ba10c3f/gr2_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/5b1d2a5e72e4/gr3_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/ba64aa203c78/gr4_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/f362fb4cae39/gr5_lrg.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1073/9244788/fcd2bd4149e9/gr6_lrg.jpg

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