An Efficient Synthesis Towards the Core of Crinipellin and Alliacol-B Along With Their Docking Studies

Sahu, Raghaba; Mohapatra, Ranjan K.; Al‐Resayes, Saud I.; Das, Dillip Kumar; Parhi, Pankaj Kumar; Pintilie, Lucia; Azam, Mohammad

doi:10.20944/preprints202012.0206.v1

Cited by 3 publications

(2 citation statements)

References 5 publications

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“…Continuing the work in the direction of searching for new antiviral drugs, scientists have synthesized new compounds based on the common core of Сrinipellin A via oxidative dearomatization [2]. The structures of the test compounds are shown in Figure 1.…”

Section: ■ Materials and Methodsmentioning

confidence: 99%

The Search for Potential SARS-CoV-2 Inhibitors Using the In Silico Research

Suleiman

Fedosov

Mohapatra

et al. 2023

J. Org. Pharm. Chem.

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Aim. Using in silico technologies to search for potential SARS-CoV-2 inhibitors among novel tetracyclic ring systems, which are the common core of Crinipellin.Materials and methods. The study object was new compounds previously synthesized via oxidative dearomatization of Crinipellin A. The method of the flexible molecular docking was applied in the study.Results and discussion. Using the molecular docking, the affinity of five compounds for the receptor-ACE2 SARS-CoV-2 (PDB ID: 7DF4), a spike protein SARS-CoV-2 (PDB ID: 1WNC), a PL protein SARS-CoV-2 (PDB ID: 7CJD) and a reverse transcriptase enzyme SARSCoV-2 (PDB ID: 6YYT) was studied. The results of the molecular docking obtained suggest that 8,8-dimethyl-5-(phenylsulfonyl)-3,3a,4,5,8,9-hexahydroindeno[3a,4-b]furan-2(7H)-one may be a potential SARS-CoV-2 inhibitor; it is the basis for its further experimental pharmacological study.Conclusions. The study constitutes one of the stages of searching for SARS-CoV-2 inhibitors. According to the results obtained, a way to search for potential SARS-COV-2 inhibitors based on Crinipellin A derivatives was proposed. Using the most promising compound with hexahydroindeno[3a,4-b]furan core further studies open up another direction for searching for compounds of SARS-COV-2 inhibitors and will save time and laboratory animals while conducting targeted experimental research.

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Section: ■ Materials and Methodsmentioning

confidence: 99%

The Search for Potential SARS-CoV-2 Inhibitors Using the In Silico Research

Suleiman

Fedosov

Mohapatra

et al. 2023

J. Org. Pharm. Chem.

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“…Binding values for complex docking between many drugs with ligands (6LU7) [27,28] and (6vxx) [29] have been evaluated.…”

Section: Introductionmentioning

confidence: 99%

Investigation of COVID-19 By Theoretical Docking of Medicines With Two Proteins

Ibrahim

2022

Egypt. J. Chem.

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This study examined the docking of two inhibition for SARS-Cov-2 virus (or COVID-19) these proteins are (6wtt and 6xa4) with nine pharmaceutical compounds (Aminoglutethimide, 4-Aminosalicylic acid, Felbamate, Hydroflumethiazide, Modafinil, Nepafenac, Oxcarbazepine, and Trichlormethiazide) which are used in the general human's life. These pharmaceuticals have different active groups in the structure conformation like (-NH2) and (-OH). Docking was applied the investigate the interaction between these medicines with the proteins using Molecular Operating Environment software (MOE). The goal of this study was to find a novel drug that docked with some proteins and was regarded to be an effective therapy for COVID-19.

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Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

Mohapatra¹,

Perekhoda

Azam

et al. 2021

Journal of King Saud University - Science

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In this study, we examined five previously synthesized compounds and checked their binding affinity towards the SARS-CoV-2 main protease (M pro ) by molecular docking study, and compared the data with three FDA approved drugs, i.e., Remdesivir, Ivermectine and Hydroxychlorochine. In addition, we have investigated the docking study against the main protease of SARS-CoV-2 (M pro ) by using Autodock 4.2 software package. The results suggested that the investigated compounds have property to bind the active position of the protein as reported in approved drugs. Hence, further experimental studies are required. The formation of intermolecular interactions, negative values of scoring functions, free binding energy and the calculated binding constants confirmed that the studied compounds have significant affinity for the specified biotarget. These studied compounds were passed the drug-likeness criteria as suggested by calculating ADME data by SwissADME server. Moreover, the ADMET properties suggested that the investigated compounds to be orally active compounds in human. Furthermore, density functional computations (DFT) were executed by applying GAUSSIAN 09 suit program. In addition, Quantitative Structure-Activity Relationship (QSAR) was studied by applying HyperChem Professional 8.0.3 program.

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An Efficient Synthesis Towards the Core of Crinipellin and Alliacol-B Along With Their Docking Studies

Cited by 3 publications

References 5 publications

The Search for Potential SARS-CoV-2 Inhibitors Using the In Silico Research

The Search for Potential SARS-CoV-2 Inhibitors Using the In Silico Research

Investigation of COVID-19 By Theoretical Docking of Medicines With Two Proteins

Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro): DFT, QSAR, molecular docking, and in silico toxicity analysis

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