Admet, molecular docking studies and binding energy calculations of pyrimidine-2-thiol derivatives as cox inhibitors

Kodical, Deepthi D.; James, Jainey P.; Deepthi, K. L.; Kumar, Pankaj; Cyriac, Chinchumol; Gopika, K.V.

doi:10.5958/0974-360x.2020.00742.8

Cited by 15 publications

(5 citation statements)

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“…Researchers are striving mutually for a better drug development technique and cure against T2DM [33,34]. Computational approaches were employed to analyze the effect of chemical compounds through virtual screening, molecular docking, and ADMET studies [35,36]. Recently, molecular docking analyses along with virtual screening were performed against the drug candidates in clinical trials and approved drugs [37,38].…”

Section: Discussionmentioning

confidence: 99%

Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4

Aldahish

Balaji

Vasudevan

et al. 2023

JPM

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Diabetes is a chronic hyperglycemic disorder that leads to a group of metabolic diseases. This condition of chronic hyperglycemia is caused by abnormal insulin levels. The impact of hyperglycemia on the human vascular tree is the leading cause of disease and death in type 1 and type 2 diabetes. People with type 2 diabetes mellitus (T2DM) have abnormal secretion as well as the action of insulin. Type 2 (non-insulin-dependent) diabetes is caused by a combination of genetic factors associated with decreased insulin production, insulin resistance, and environmental conditions. These conditions include overeating, lack of exercise, obesity, and aging. Glucose transport limits the rate of dietary glucose used by fat and muscle. The glucose transporter GLUT4 is kept intracellular and sorted dynamically, and GLUT4 translocation or insulin-regulated vesicular traffic distributes it to the plasma membrane. Different chemical compounds have antidiabetic properties. The complexity, metabolism, digestion, and interaction of these chemical compounds make it difficult to understand and apply them to reduce chronic inflammation and thus prevent chronic disease. In this study, we have applied a virtual screening approach to screen the most suitable and drug-able chemical compounds to be used as potential drug targets against T2DM. We have found that out of 5000 chemical compounds that we have analyzed, only two are known to be more effective as per our experiments based upon molecular docking studies and virtual screening through Lipinski’s rule and ADMET properties.

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Section: Discussionmentioning

confidence: 99%

Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4

Aldahish

Balaji

Vasudevan

et al. 2023

JPM

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“…In continuation of the in silico studies conducted earlier [20,21], in this study, we have designed 22 compounds of favipiravir containing pyrazine as the moiety and other heterocyclic rings to identify novel inhibitors of NiV using different in silico methods. Molecular docking, physicochemical properties and ADMET properties were determined by using Schrodinger software.…”

Section: Introductionmentioning

confidence: 99%

Design and Identification of Lead Compounds Targeting Nipah G Attachment Glycoprotein by In Silico Approaches

James

Apoorva

Monteiro

et al. 2021

JPRI

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Nipah virus (NiV) caused several outbreaks in Asian countries, including the latest one from the Kerala state of India. There is no drug available against NiV till now, despite its urgent requirement. There are reports about the anti-influenza viral drug Favipiravir, which has positively affected the Nipah virus in vitro models. In the current work, we have provided a computational screening for NiV inhibitors. Twenty-two designed compounds from favipiravir and Nipah glycoprotein, 3D11, were chosen and performed molecular docking to analyse the various conformations and interactions with the amino acids; further, their physicochemical and ADMET properties were also computed. The compound 5_Favipiravir have an excellent docking score (-6.16 kcal/mol), followed by compound 4_Favipiravir and 19_Favipiravir with docking score of -5.50 and -5.38 kcal/mol respectively. The three compounds had the respective heterocyclic moieties such as pyrazole, imidazole and pyrazinone. All the twenty-two designed compounds obey the Lipinski rule of five, which infer that they will not have problems with oral bioavailability. Thus, it is concluded that the incorporated heterocyclic groups in favipiravir can add to the anti-Nipah activity; hence it can act as future leads for the treatment for the disease caused by Nipah virus.

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“…An extension of previous works on pyrazole scaffolds [21,22] and in silico studies [23,24], we have performed an analysis to screen the inhibitory potency of synthesized pyrazole fused derivatives on various targets EGFR, ALK, VEGFR and TNKS by employing molecular docking and pharmacophore modelling techniques.…”

Section: Introductionmentioning

confidence: 99%

Structure-Based Multitargeted Molecular Docking Analysis of Pyrazole-Condensed Heterocyclics Against Lung Cancer

et al. 2021

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Objective: The significant drawbacks of chemotherapy are that it destroys healthy cells, resulting in adverse effects. Hence, there is a need to adopt new techniques to develop cancer-specific chemicals that target the molecular pathways in a non-toxic fashion. This study aims to screen pyrazole-condensed heterocyclics for their anticancer activities and analyse their enzyme inhibitory potentials EGFR, ALK, VEGFR and TNKS receptors. Methods: The structures of the compounds were confirmed by IR, NMR and Mass spectral studies. The in silico techniques applied in this study were molecular docking and pharmacophore modeling to analyse the protein-ligand interactions, as they have a significant role in drug discovery. Drug-likeness properties were assessed by the Lipinski rule of five and ADMET properties. Anticancer activity was performed by in vitro MTT assay on lung cancer cell lines. Results: The results confirm that all the synthesised pyrazole derivatives interacted well with the selected targets showing docking scores above-5 kcal/mol. Pyrazole 2e interacted well with all the four lung cancer targets with its stable binding mode and was found to be potent as per the in vitro reports, followed by compounds 3d and 2d. Pharmacophore modeling exposed the responsible features responsible for the anticancer action. ADMET properties reported that all the compounds were found to have properties within the standard limit. The activity spectra of the pyrazoles predicted that pyrazolopyridines (2a-2e) are more effective against specific receptors such as EGFR, ALK and Tankyrase. Conclusion: Thus, this study suggests that the synthesised pyrazole derivatives can be further investigated to validate their enzyme inhibitory potentials by in vivo studies.

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Admet, molecular docking studies and binding energy calculations of pyrimidine-2-thiol derivatives as cox inhibitors

Cited by 15 publications

References 0 publications

Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4

Elucidating the Potential Inhibitor against Type 2 Diabetes Mellitus Associated Gene of GLUT4

Design and Identification of Lead Compounds Targeting Nipah G Attachment Glycoprotein by In Silico Approaches

Structure-Based Multitargeted Molecular Docking Analysis of Pyrazole-Condensed Heterocyclics Against Lung Cancer

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