The effect of ligand affinity to the contact dynamics of the ligand binding domain of thyroid hormone receptor - retinoid X receptor

Lim, James Peter L.; Braza, Mac Kevin E.; Nellas, Ricky B.

doi:10.1016/j.jmgm.2020.107829

Cited by 5 publications

(2 citation statements)

References 36 publications

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“…The tool Autodock 1.5.6 was used. In the final step of ligand preparation, the resulting structures were transformed into the PDB format (Muhammad 2021 ; Lim et al 2021 ; Bolton et al 2008 ).…”

Section: Methodsmentioning

confidence: 99%

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

et al. 2022

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The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the replication of transcriptase complex (RTC) and may be regarded as a possible target against SARS-CoV-2. Here, we have used a comprehensive in silico technique to find potent drug molecules against the NSP3 receptor of SARS-CoV-2. Virtual screening of 150 Isatin derivatives taken from PubChem was performed based on their binding affinity estimated by docking simulations, resulting in the selection of 46 ligands having binding energy greater than −7.1 kcal/mol. Moreover, the molecular interactions of the nine best-docked ligands having a binding energy of ≥ −8.5 kcal/mol were analyzed. The molecular interactions showed that the three ligands (S5, S16, and S42) were stabilized by forming hydrogen bonds and other significant interactions. Molecular dynamic simulations were performed to mimic an in vitro protein-like aqueous environment and to check the stability of the best three ligands and NSP3 complexes in an aqueous environment. The binding energy of the S5, S16, and S42 systems obtained from the molecular mechanics Poisson–Boltzmann surface area also favor the system's stability. The MD and MM/PBSA results explore that S5, S16, and S42 are more stable and can be considered more potent drug candidates against COVID-19 disease. Supplementary Information The online version contains supplementary material available at 10.1007/s11696-022-02298-7.

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Section: Methodsmentioning

confidence: 99%

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

et al. 2022

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“…Vitamin A and iodine co-deficiency in children elevates TSH levels and the chance of goiter (30). The use of RA can also decrease the risk of hypothyroidism in patients undergoing radioactive iodine therapy for functional nodules (31,32). All in all, RA has been linked to thyroid function at different levels of the hypothalamus-pituitary-thyroid axis.…”

Section: Exclusion Criteriamentioning

confidence: 99%

Is beta-carotene consumption associated with thyroid hormone levels?

et al. 2023

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The thyroid hormones play a pivotal role in various physiological processes, including growth, metabolism regulation, and reproduction. While non-modifiable factors are known to impact thyroid function, such as genetics and age, nutritional factors are also important. Diets rich in selenium and iodine are conventionally acknowledged to be beneficial for the production and release of thyroid hormones. Recent studies have suggested a potential link between beta-carotene, a precursor to vitamin A (retinol), and thyroid function. Beta-carotene is known for its antioxidant properties and has been shown to play a role in the prevention of various clinical conditions such as cancer and cardiovascular and neurological diseases. However, its impact on thyroid function is still unclear. Some studies have suggested a positive association between beta-carotene levels and thyroid function, while others have found no significant effect. Conversely, the hormone produced by the thyroid gland, thyroxine, enhances the conversion of beta-carotene to retinol. Furthermore, vitamin A derivatives are being explored as potential therapeutic options for thyroid malignancies. In this review, we highlight the mechanisms through which beta-carotene/retinol and thyroid hormones interact and review the findings of clinical studies examining the association between beta-carotene consumption and thyroid hormone levels. Our review underscores the need for further research to clarify the relationship between beta-carotene and thyroid function.

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Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

Saba

Sarwar²,

Muhammad³

et al. 2022

Journal of Molecular Liquids

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The effect of ligand affinity to the contact dynamics of the ligand binding domain of thyroid hormone receptor - retinoid X receptor

Cited by 5 publications

References 36 publications

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

Is beta-carotene consumption associated with thyroid hormone levels?

Insighting the inhibitory potential of novel modafinil drug derivatives against estrogen alpha (ERα) of breast cancer through a triple hybrid computational methodology

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