Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one

Kalai, Fouad El; Çınar, Emine Berrin; Lai, Chin‐Hung; Daoui, Said; Chelfi, Tarik; Allali, Mustapha; Dege, Necmi; Karrouchi, Khalid; Benchat, N.

doi:10.1016/j.molstruc.2020.129435

Cited by 82 publications

(10 citation statements)

References 73 publications

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“…All the calculations were performed using DFT based B3LYP/6‐311 g(+) exchange‐correlation functionals. E HOMO and E LUMO relate to ionization energy and electron affinity respectively, and their gap defines the chemical stability of a molecule [32] . The reactivity of a molecule can be assessed directly from its chemical potential (μ), as reactive species are associated with higher chemical potentials.…”

Section: Resultsmentioning

confidence: 99%

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

et al. 2021

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Bovine serum albumin (BSA) serves as a model protein to explore drug‐protein interactions due to its structural similarities with Human serum albumin (HSA). In this report, the binding tendency of BSA protein with synthesized trifluoromethyl functionalized pyrazoles i. e., 5‐hydroxy‐3‐(p‐methoxyphenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 a) and 5‐hydroxy‐3‐(p‐bromophenyl)‐5‐trifluoromethyl‐4,5‐dihydropyrazole‐1‐thiocarboxamide (2 b) was explored using spectroscopic techniques. The pyrazoles were synthesized by a one‐pot reaction and characterized with the help of single‐crystal X‐ray diffraction. The crystallographic parameters were found to be in close agreement with those evaluated computationally using density functional theory (DFT). Further, to explore the nature of interactions involved in binding, Hirshfeld surface analysis was carried out, which indicated the presence of non‐covalent interactions. Specifically, hydrogen bonding viz O−H, S−H and F−H were observed in both cases. As predicted by DFT based global reactivity descriptors, compound 2 a is chemically softer than 2 b. In silico molecular docking and molecular dynamic studies were also performed to validate the nature of binding interactions present in both cases.

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Section: Resultsmentioning

confidence: 99%

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

et al. 2021

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“…Molecular electrostatic potential (MEP) maps are one of the tools used in the docking of ligands with SARS-CoV-2 proteins depending on their charge density to predict the regions that will provide the most appropriate geometry and score value [100][101][102]. MEP maps created with computational methods estimate sites that are especially sensitive to electrophilic and nucleophilic interactions of molecular structures before molecular docking [103][104][105]. Software programs that researchers frequently use include AMBER, AVOGADRO, DMOL3, GAUSSIAN, HYPERCHEM, JAGUAR, and MOE [106][107][108][109][110][111][112][113][114].…”

Section: Computer Aided Drug Designmentioning

confidence: 99%

A Multidisciplinary Approach to Coronavirus Disease (COVID-19)

Ertürk

Şahin

et al. 2021

Molecules

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Since December 2019, humanity has faced an important global threat. Many studies have been published on the origin, structure, and mechanism of action of the SARS-CoV-2 virus and the treatment of its disease. The priority of scientists all over the world has been to direct their time to research this subject. In this review, we highlight chemical studies and therapeutic approaches to overcome COVID-19 with seven different sections. These sections are the structure and mechanism of action of SARS-CoV-2, immunotherapy and vaccine, computer-aided drug design, repurposing therapeutics for COVID-19, synthesis of new molecular structures against COVID-19, food safety/security and functional food components, and potential natural products against COVID-19. In this work, we aimed to screen all the newly synthesized compounds, repurposing chemicals covering antiviral, anti-inflammatory, antibacterial, antiparasitic, anticancer, antipsychotic, and antihistamine compounds against COVID-19. We also highlight computer-aided approaches to develop an anti-COVID-19 molecule. We explain that some phytochemicals and dietary supplements have been identified as antiviral bioproducts, which have almost been successfully tested against COVID-19. In addition, we present immunotherapy types, targets, immunotherapy and inflammation/mutations of the virus, immune response, and vaccine issues.

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“…Potential multi-target drugs are more advantageous than mono-target ones in better pharmacokinetics prediction and reduced risk of drug synergism [7]. Only 4 studies (16% of the studies) evaluated the novel synthetic compounds as multi-target potential drugs [19,21,22,29]. In this regard, we can mention the work of Kalay et al [29].…”

Section: Computational Studiesmentioning

confidence: 99%

“…Only 4 studies (16% of the studies) evaluated the novel synthetic compounds as multi-target potential drugs [19,21,22,29]. In this regard, we can mention the work of Kalay et al [29]. These authors prepared a novel synthetic styrylpyridazin-3(2H)-one, considered a promising candidate for multi-target therapy.…”

Section: Computational Studiesmentioning

confidence: 99%

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2021

Biointerface Res Appl Chem

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Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2), detected first in China, spread out fast to other parts of the world, and was soon recognized as a pandemic in March 2020. According to WHO, 179.686.071 confirmed cases and 3.899.172 deaths due to new coronavirus were reported worldwide on 26th June 2021. Despite countless efforts in searching for repositioned drugs to treat this disease, the results are still modest. Thus, the search for new molecular entities in the treatment of COVID-19 is an essential field in medicinal chemistry. Since the pandemic's beginning, several studies have reported the synthesis of novel organic compounds and their in silico interactions with the new coronavirus. Such computational studies are currently being applied to unveil the complexities of drug-target molecule interaction and also helping in developing new pharmacological treatments. This systematic review aims to provide an overview of studies describing the utilization of novel compounds as prospective drugs in the treatment of COVID-19.

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Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one

Cited by 82 publications

References 73 publications

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

Experimental and Computational Validation of Structural Features and BSA Binding Tendency of 5‐Hydroxy‐5‐trifluoromethyl‐3‐arylpyrazolines**

A Multidisciplinary Approach to Coronavirus Disease (COVID-19)

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