Syringaresinol as a novel androgen receptor antagonist against wild and mutant androgen receptors for the treatment of castration-resistant prostate cancer: molecular docking,<i>in-vitro</i>and molecular dynamics study

Selvaraj, Divakar; Muthu, Santhoshkumar; Kotha, Satvik; Siddamsetty, Ramachandra Setty; Andavar, Sasikumar; Jayaraman, Saravanan

doi:10.1080/07391102.2020.1715261

Cited by 23 publications

(13 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The crystal structure of Mpro of nCoV (PDB: 6LU7) has been taken from the RCSB and prepared using the Chimera to make it error free; like addition, deletion of atoms has been done. [ 1 , 2 , 28 , 29 , 30 , 31 ]…”

Section: Computational Calculationsmentioning

confidence: 99%

See 1 more Smart Citation

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Kumari

Kumar

Bahadur

et al. 2021

J of Physical Organic Chem

View full text Add to dashboard Cite

Hormones like testosterone and progesterone in the humans play significant role in the regulation of various biological processes like the body growth, reproduction, and others. In last two decades, researchers are using ionic liquids (ILs) extensively in different areas of sciences, and they are a novel class of compounds as well as their polarity can be tuned. ILs are multidisciplinary in nature and can be used in chemistry, materials science, chemical engineering, and environmental science. Further, ILs are being explored to increase the solubility of drugs or biological potential molecules. Testosterone and progesterone are found to be not very polar in nature; therefore, the authors attempt to increase the solubility of testosterone and progesterone via interaction with ILs. It was studied with density functional theory calculations using Gaussian, and an increase in the value of dipole moment is observed for the complex of testosterone/progesterone with the ILs in comparison of individual one. The optimization energy and other thermodynamic energies of the ILs (IL1‐IL3), testosterone (T), testosterone‐IL (T‐IL1 to T‐IL3), progesterone (P), and progesterone‐ILs (P‐IL1 to P‐IL3) are found to be negative. Further, the change in free energy for the formation of complexes at room temperature is calculated. Further, the authors have investigated the synergistic effect of testosterone and progesterone against the main protease of new coronavirus using molecular docking. It is observed that the testosterone‐ IL1 {IL1‐3‐(2‐hydroxyethyl)‐1‐methyl‐1H‐imidazol‐3‐ium 2,4,6‐trinitrophenolate} is found to be prominent against the main protease of SARS‐CoV‐2.

show abstract

Section: Computational Calculationsmentioning

confidence: 99%

“…AutoDock, ParDOCK, iGEMDOCK, and many others are used to explore the interactions through docking. [ 1 , 2 , 26 , 27 , 28 , 29 , 30 , 31 ]…”

Section: Introductionmentioning

confidence: 99%

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Kumari

Kumar

Bahadur

et al. 2021

J of Physical Organic Chem

View full text Add to dashboard Cite

show abstract

Section: Introductionmentioning

confidence: 99%

“…Syringaresinol, a phenolic compound, is widely found in cereals and medicinal plants [3]. Syringaresinol functioned as an androgen receptor antagonist to impede prostate cancer progression [3]. UV radiation-induced oxidative stress and inflammatory responses in skin cells were suppressed by syringaresinol [4].…”

Section: Introductionmentioning

confidence: 99%

Protective effect of syringaresinol on rats with diabetic nephropathy via regulation of Nrf2/HO-1 and TGF- β1/Smads pathways

Ji¹,

Zhang²,

Xia³

et al. 2022

Trop. J. Pharm Res

View full text Add to dashboard Cite

Purpose: To investigate the protective role of syringaresinol in a rat model of diabetic nephropathy (DN). Methods: Streptozotocin was injected intraperitoneally into rats to establish the diabetic model. Streptozotocin-induced rats were orally administered syringaresinol, and pathological changes in kidneys were assessed using hematoxylin and eosin staining. Enzyme-linked immunosorbent assay (ELISA) was used to determine kidney injury indicators, 24-h urine proteins, blood urea nitrogen (BUN), and serum creatinine (SCR). Blood glucose was measured using a blood glucose meter, while levels of malonaldehyde (MDA), superoxide dismutase (SOD), catalase (CAT), and glutathione peroxidase (GSH-PX) in kidney were also measured using ELISA. Results: Pathological changes in the kidneys were observed in rats post-streptozotocin treatment. Administration of syringaresinol reduced the lesion degree, with improved pathological morphology in kidney. Syringaresinol administration significantly attenuated streptozotocin-increased levels of BUN, SCR, 24-h urine protein, and blood glucose (p < 0.01). Streptozotocin-induced oxidative stress, shown by enhanced MDA level and reduced levels of SOD, CAT, and GSH-PX, was reversed in rat kidneys following syringaresinol administration. However, the expression levels of nuclear factor erythropoietin- 2-related factor 2 (Nrf2) and heme oxygenase 1 (HO-1) proteins decreased, while transforming growth factor-beta 1 (TGF-β1) and signal transducer and transcriptional modulator (Smad) 2/3/7 proteins increased in rats post-streptozotocin treatment. Syringaresinol administration reversed the effects of streptozotocin on protein expression of Nrf2, HO-1, TGF-β1, and Smad 2/3/7. Conclusion: Syringaresinol exerted a protective effect against DN through activation of Nrf2 and inactivation of TGF-β1/Smad pathways. Thus, the compound can potentially be developed for management of diabetic nephropathy.

show abstract

“…It simulates the modes of interaction, conformation and orientation, allowing the estimation of the interaction energies between two molecules in three-dimensional space, such as protein-protein and protein-ligand [13], based on two elements, a potential energy function, usually associated with a force field (used to define the binding affinity of the ligand and the receptor) and a search algorithm, which defines the ligand conformational space sampling that determines the minimum global energy for the ligand-receptor complex [13]. It also analyses the affinity of a ligand to a receptor binding site, in which the active conformations of molecules and enzymes exhibit geometric and chemical complementarity, which are essential for the success of therapeutic treatments [14].…”

Section: Introductionmentioning

confidence: 99%

Quantum computational investigations and molecular docking studies on amentoflavone

Marinho

Almeida-Neto

Marinho

et al. 2021

Heliyon

View full text Add to dashboard Cite

Chagas disease is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi, with approximately 6-7 million people infected worldwide, becoming a public health problem in tropical countries, thus generating an increasing demand for the development of more effective drugs, due to the low efficiency of the existing drugs. Aiming at the development of a new antichagasic pharmacological tool, the density functional theory was used to calculate the reactivity descriptors of amentoflavone, a biflavonoid with proven antitrypanosomal activity in vitro, as well as to perform a study of interactions with the enzyme cruzain, an enzyme key in the evolutionary process of T-cruzi. Structural properties (in solvents with different values of dielectric constant), the infrared spectrum, the frontier orbitals, Fukui analysis, thermodynamic properties were the parameters calculated from DFT method with the monomeric structure of the apigenin used for comparison. Furthermore, molecular docking studies were performed to assess the potential use of this biflavonoid as a pharmacological antichagasic tool. The frontier orbitals (HOMO-LUMO) study to find the band gap of compound has been extended to calculate electron affinity, ionization energy, electronegativity electrophilicity index, chemical potential, global chemical hardness and global chemical softness to study the chemical behaviour of compound. The optimized structure was subjected to molecular Docking to characterize the interaction between amentoflavone and cruzain enzyme, a classic pharmacological target for substances with anti-gas activity, where significant interactions were observed with amino acid residues from each one's catalytic sites enzyme. These results suggest that amentoflavone has the potential to interfere with the enzymatic activity of cruzain, thus being an indicative of being a promising antichagasic agent.

show abstract

Syringaresinol as a novel androgen receptor antagonist against wild and mutant androgen receptors for the treatment of castration-resistant prostate cancer: molecular docking,in-vitroand molecular dynamics study

Cited by 23 publications

References 55 publications

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular docking approach

Protective effect of syringaresinol on rats with diabetic nephropathy via regulation of Nrf2/HO-1 and TGF- β1/Smads pathways

Quantum computational investigations and molecular docking studies on amentoflavone

Contact Info

Product

Resources

About