Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone

IF 3.7 3区 综合性期刊 Q1 MULTIDISCIPLINARY SCIENCES
S. Mallika , B. Revathi , V. Balachandran , Natarajan Elangovan , Ling Shing Wong , Saminathan Kayarohanam , Natarajan Arumugam , Sinouvassane Djearamane
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引用次数: 0

Abstract

The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth to understand the geometrical framework. The FT-IR and FT-Raman spectra of the respective compound were analyzed within the regions of 4000–400 cm−1 respectively. The experimental spectra were compared and discussed in connection with the theoretical spectrum. The VEDA program was implemented to accomplish the vibrational assignments of all the fundamentals highlighted using the PED analysis. TD-DFT level was used to explore the essential electronic properties of LUMO and HOMO energies. To forecast reactive sites, the MEP surface was examined. NBO was computed according to the compound’s reactivity and biological requirements. The Multi-Wave Function Analyzer 3.6 was designed to examine and compare topological inquiries, specifically focusing on the LOL and ELF. The detailed investigation specifies the drug likeness and molecular docking that assisted in the prediction of the physicochemical, pharmacokinetic, and biological availability of 2′,4′-dichloroacetophenone.
溶剂在分子结构水平(TD-DFT)中的作用,拓扑结构,以及液体2 ',4 ' -二氯苯乙酮分子对接研究
采用DFT和Hartree-Fock (HF)方法研究了2′,4′-二氯苯乙酮的结构、光谱和化学反应性。B3LYP和LC DFT (CAM-B3LYP)方法应用于6-311 ++G (d, p)基集组合。对键角和键长进行了深入的评价,以了解几何框架。分别在4000 ~ 400 cm−1范围内对化合物的FT-IR和FT-Raman光谱进行了分析。将实验光谱与理论光谱进行了比较和讨论。吠陀计划的实施是为了完成使用PED分析强调的所有基本原理的振动分配。TD-DFT能级用于探索LUMO和HOMO能量的基本电子性质。为了预测反应位点,对MEP表面进行了检测。根据化合物的反应性和生物需要量计算NBO。Multi-Wave Function Analyzer 3.6设计用于检查和比较拓扑查询,特别关注LOL和ELF。详细的研究规定了药物相似性和分子对接,有助于预测2 ',4 ' -二氯苯乙酮的物理化学,药代动力学和生物利用度。
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来源期刊
Journal of King Saud University - Science
Journal of King Saud University - Science Multidisciplinary-Multidisciplinary
CiteScore
7.20
自引率
2.60%
发文量
642
审稿时长
49 days
期刊介绍: Journal of King Saud University – Science is an official refereed publication of King Saud University and the publishing services is provided by Elsevier. It publishes peer-reviewed research articles in the fields of physics, astronomy, mathematics, statistics, chemistry, biochemistry, earth sciences, life and environmental sciences on the basis of scientific originality and interdisciplinary interest. It is devoted primarily to research papers but short communications, reviews and book reviews are also included. The editorial board and associated editors, composed of prominent scientists from around the world, are representative of the disciplines covered by the journal.
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