Inhibitory effect of lupeol, quercetin, and solasodine on Rhizopus oryzae: A molecular docking and dynamic simulation study

Arumuganainar, Deepavalli; Yadalam, Pradeep Kumar; Alzahrani, Khalid J.; Alsharif, Khalaf F.; Alzahrani, Fuad M.; Alshammeri, Saleh; Ahmed, Sheik S. S. J.; Vinothkumar, Thilla Sekar; Baeshen, Hosam Ali; Patil, Shankargouda

doi:10.1016/j.jiph.2022.12.006

Cited by 5 publications

(4 citation statements)

References 21 publications

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“…This condition is frequently aggravated by psychosocial variables that contribute to the development of neuromuscular stress. Masticatory myofascial pain dysfunction syndrome (MMPDS) is a condition that involves regional muscle pain, characterized by the presence of localized muscle tenderness and discomfort in tense bands of skeletal muscles [11].…”

Section: Discussionmentioning

confidence: 99%

Targeted Drug Designing for Treating Masticatory Myofascial Pain Dysfunction Syndrome: An In Silico Simulation Study

Suresh,

Ramadoss,

Doble

et al. 2024

Cureus

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BackgroundMasticatory Myofascial Pain Dysfunction Syndrome (MMPDS) is a musculoligamentous disorder that shares similarities with temporomandibular joint pain and odontogenic pain. It manifests as dull or aching pain in masticatory muscles, influenced by jaw movement. Computer-aided drug design (CADD) encompasses various theoretical and computational approaches used in modern drug discovery. Molecular docking is a prominent method in CADD that facilitates the understanding of drug-bimolecular interactions for rational drug design, mechanistic studies & the formation of stable complexes with increased specificity and potential efficacy. The docking technique provides valuable insights into binding energy, free energy, and complex stability predictions.

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Section: Discussionmentioning

confidence: 99%

Targeted Drug Designing for Treating Masticatory Myofascial Pain Dysfunction Syndrome: An In Silico Simulation Study

Suresh,

Ramadoss,

Doble

et al. 2024

Cureus

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“…The ligand preparation process included 2D‐3D conversions, generating variations, structure correction, verification, and optimization. The Glide application (Glide, version 10.2, Schrödinger, LLC, and New York‐2) of Maestro was used to generate the receptor grid [61,62,63] …”

Section: Experimental Sectionsmentioning

confidence: 99%

“…The Glide application (Glide, version 10.2, Schrödinger, LLC, and New York-2) of Maestro was used to generate the receptor grid. [61,62,63] The NEK2 receptor grid was created by specifying the binding (active) site residues identified by the SiteMap tool. These ligands are docked to the protein after the receptor grid has been generated.…”

Section: Molecular Dockingmentioning

confidence: 99%

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Molecular Docking, Pharmacokinetic and Molecular Simulation Analysis of Novel Mono‐Carbonyl Curcumin Analogs as L858R/T790M/C797S Mutant EGFR Inhibitors

Bhandari,

Kuthe,

Patil

et al. 2023

Chemistry & Biodiversity

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Curcumin is the most effective therapeutic agent and has anticancer activity. But due to the diketone moiety, it has a weak pharmacokinetic profile. The aim is to identify the best candidate from the designed mono‐carbonyl curcumin derivatives that bind to the T790M mutated crystal structure. Three distinct EGFR crystal structures, including the wild‐type (PDB: 1M17 and 4I23) and T790M mutant (PDB: 6LUD), were subjected to comparative molecular docking. Focusing on the T790M mutated crystal structure (6LUD), NME 3 was then studied for molecular dynamics. Designated derivatives were found to have good ADMET properties. Among all the New Molecular Entities, NME1, 2, and 3 were found to have good binding affinity towards 1st, 2nd, and 3rd generation EGFR crystal structures and a greater dock score than standard curcumin. Therefore, NME 3 was further studied for molecular dynamics, and results were compared with those of the co‐crystallised ligand S4 (Osimertinib). It was found that the RMSD (1.8 Å), RMSF (1.45 Å ), and radius of gyration (4.87 Å) values of NME 3 were much lower than those of S4 (Osimertinib). All this confirms that our designed NME 3 is more stable than reference S4 (Osimertinib).

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Characterization and chemometric based optimization of bioactive metabolites in Hypoxis hemerocallidea with the aid of UPLC-QqQ-MS/MS

Shikweni,

Tavengwa,

Mokgehle

2023

Chem. Pap.

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Abstractβ-sitosterol and solasodine are major bioactive ingredients in Hypoxis hemerocallidea (H. hemerocallidea) with significant pharmacological properties. As a result, developing a simple and efficient extraction method for simultaneous extraction of both analytes is critical. The purpose of this study was to identify and separate β-sitosterol and solasodine from ethanolic extracts of H. hemerocallidea using a modified QuEChERS method and subsequent analysis via UPLC triple quadrupole mass spectrometry. Response surface methodology was carried out, which included numerical parameters such as ultrasonication time, centrifugation time, and ultrasonication power. The categorical factors included the type of salt used to facilitate extraction, which was (NH4)2SO4 and Na2SO4. Fitting the response surface model to the experimental data produced a quadratic model with a good fit (R2 = 0.9966 for solasodine and R2 = 0.9857 for β-sitosterol). The optimum conditions for extraction of β-sitosterol and solasodine were an ultrasonication time of 30 min, ultrasonication power of 300 W and centrifugation time of 12 min. The generally higher concentrations of analytes obtained for (NH4)2SO4 indicated that it had a superior salting-out ability compared to Na2SO4. In conclusion, for the first time, β-sitosterol and solasodine were simultaneously extracted using modified QuEChERS with good yields through the salting-out action of (NH4)2SO4 in the presence of environmentally friendly solvents, ethanol and water. This modified QuEChERS technique can potentially be applied on a large scale as a sustainable and quick method for enrichment of therapeutic compounds from natural products.

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Inhibitory effect of lupeol, quercetin, and solasodine on Rhizopus oryzae: A molecular docking and dynamic simulation study

Cited by 5 publications

References 21 publications

Targeted Drug Designing for Treating Masticatory Myofascial Pain Dysfunction Syndrome: An In Silico Simulation Study

Targeted Drug Designing for Treating Masticatory Myofascial Pain Dysfunction Syndrome: An In Silico Simulation Study

Molecular Docking, Pharmacokinetic and Molecular Simulation Analysis of Novel Mono‐Carbonyl Curcumin Analogs as L858R/T790M/C797S Mutant EGFR Inhibitors

Characterization and chemometric based optimization of bioactive metabolites in Hypoxis hemerocallidea with the aid of UPLC-QqQ-MS/MS

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