Azafluorene derivatives as inhibitors of SARS CoV-2 RdRp: Synthesis, physicochemical, quantum chemical, modeling and molecular docking analysis

Venkateshan, M.; Muthu, M.; Suresh, J.; Kumar, Raju Ranjith

doi:10.1016/j.molstruc.2020.128741

Cited by 34 publications

(22 citation statements)

References 88 publications

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“…As shown in Fig 10 b, the green areas represent the electron acceptor, while the pink areas represent the electron donor. It was revealed that the theoretically calculated inhibitor-receptor complex interaction gave a very successful result and in this sense, the CCPEHP compound we designed has a good inhibitory capacity [ 18 , 19 ]. The behavior of molecular docking studies of FDA-approved drugs in the literature is examined.…”

Section: Resultsmentioning

confidence: 99%

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Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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The characterization and synthesis of 3-chloro-2-{(2E)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl}pyridine (CCPEHP) was investigated in our study. Mass and UV-visible spectra were recorded in chloroform solvent. The CCPEHP molecule containing pyridine and chlorophenyl rings and hydrazone group crystallized in the triclinic system and P-1 space group. FTRaman and FTIR spectra were performed in the solid state. The optimized geometry of CCPEHP was computed by DFT/B3LYP method with 6-311G (d, p) and 6-31G (d, p) levels. The computed vibrational analysis, electronic absorption spectrum, electronic properties, molecular electrostatic potential, natural bond orbitals analysis and other calculated structural parameters were determined by using the DFT/B3LYP/6-31G (d, p) basis set. The correlation of fundamental modes of the compound and the complete vibrational assignments analysis were studied. The strong and weak contacts were identified by using Hirshfeld surface analysis. The molecular modeling results showed that CCPEHP structure strongly binds to COVID-19 main protease by relative binding affinity of -6.4 kcal/mol.

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Section: Resultsmentioning

confidence: 99%

“…Finally, the inhibitor-receptor 2D and 3D interactions of the CCPEHP compound were visualized. [17] , [18] , [19] .…”

Section: Introductionmentioning

confidence: 99%

Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2

Topal

Zorlu

Karapınar

2021

Journal of Molecular Structure

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“…Finally, sonochemical synthesis was performed in 16% of the studies. The emergence of new diseases and the increase in the incidence of those already known aroused the interest of researchers in the development and synthesis of new pharmacologically active substances [41,42]. For example, regarding the new coronavirus pandemic, in addition to the importance of worldwide vaccination and the repositioning of existing drugs, the synthesis of new potential drug candidates in the treatment of COVID-19 is highly relevant [43,44].…”

Section: Resultsmentioning

confidence: 99%

Untitled

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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“…Since RdRp (nsP12) is involved in the replication-transcription process in CoV, as well as in the production of genomic RNA, this target represents an interesting alternative for the development of new drug candidates in search of an effective pharmacotherapy against SARS-CoV-2. 148 , 149 , 150 , 151 Thus, recent researches have been developed, especially involving in silico methods, as well as drug repurposing, 131 , 152 , 153 in order to inhibit the viral replication cycle and, consequently, reducing the infection. 154 , 155…”

Section: Druggable Targets From Hcovsmentioning

confidence: 99%