Screening Balanites aegyptiaca for inhibitors against putative drug targets in Microsporum gypseum – Subtractive proteome, docking and simulation approach

Abuthakir, Mohamed Hussain Syed; Sharmila, Velusamy; Jeyam, Muthusamy

doi:10.1016/j.meegid.2021.104755

Cited by 3 publications

(3 citation statements)

References 59 publications

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“…Molecular dynamics simulation was conducted on the docked complexes identified through IFD analysis, utilising Desmond of Schrödinger Biosuite, to evaluate their stability. 35 …”

Section: Methodsmentioning

confidence: 99%

“…Molecular dynamics simulation was conducted on the docked complexes identied through IFD analysis, utilising Desmond of Schrödinger Biosuite, to evaluate their stability. 35 104), ( 110), ( 113), ( 024), ( 116), (0.16), (214), and (300) Bragg reections according to the JCPDS standard magnetite XRD patterns (JCPDS card no. 19-0629) (Fig.…”

Section: Biological Activitymentioning

confidence: 99%

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Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Akbar,

Mullaivendhan,

Ahamed

et al. 2024

RSC Adv.

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“…Molecular dynamics simulation was conducted on the docked complexes identified through IFD analysis, utilising Desmond of Schrödinger Biosuite, to evaluate their stability. 35 …”

Section: Methodsmentioning

confidence: 99%

Section: Biological Activitymentioning

confidence: 99%

Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Akbar,

Mullaivendhan,

Ahamed

et al. 2024

RSC Adv.

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show abstract

“…Molecular dynamics simulations were performed using Desmond from Schrodinger Biosuite to assess the stability of the docked complexes identified through IFD analysis. 41…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Synthesis of a New Series of Anthraquinone-Linked Cyclopentanone Derivatives: Investigating the Antioxidant, Antibacterial, Cytotoxic and Tyrosinase Inhibitory Activities of the Mushroom Tyrosinase Enzyme Using Molecular Docking

Mullaivendhan,

Akbar,

Ahamed

et al. 2024

DDDT

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New bioactive anthraquinone derivatives are investigated for antibacterial, tyrosinase inhibitory, antioxidant cytotoxic activity, and molecular docking. Methods: The compounds were produced using the grindstone method, yielding 69 to 89%. These compounds were analyzed using IR, 1 H, and 13 C NMR and elemental and mass spectral methods. Additionally, the antibacterial, antioxidant, and tyrosinase inhibitory activities of all the synthesised compounds were evaluated. Results: Compound 2 showed remarkable tyrosinase inhibition activity, with an (IC 50 : 13.45 µg/mL), compared to kojic acid (IC 50 : 19.40 µg/mL). It also exhibited moderate antioxidant and antibacterial activities with respect to the references BHT and ampicillin, respectively. Kinetic analysis revealed that the tyrosinase inhibitory activity of compound 2 was non-competitive and competitive, whereas that of compound 1 was low. All compounds (1-8) were significantly less active than doxorubicin (LC 50 : 0.74±0.01μg/mL). However, compound 2 affinity for the 2Y9X protein was lower than kojic acid, with a lower docking score (−8.6 kcal/mol compared to (−4.7 kcal/mol), making it more effective. Conclusion: All synthesized compounds displayed remarkable antibacterial, tyrosinase inhibitory, antioxidant, and cytotoxic activities, with compound 2 showing exceptional potency as a multitarget agent. Anthraquinone substituent groups may offer the potential for the development of treatments. The derivatives were synthesized using the grindstone method, and their antibacterial, antioxidant, tyrosinase inhibitory, and cytotoxic activities were inspected. Molecular docking and molecular dynamics simulations were performed using compound 2 and kojic acid to validate the results and confirm the stability of the compounds.

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Critical Review on Balanites aegyptiaca Delile: Phytoconstituents, Pharmacological Properties and Nanointerventions

Gautam,

Paul,

Sawant

et al. 2023

Chin. J. Integr. Med.

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Screening Balanites aegyptiaca for inhibitors against putative drug targets in Microsporum gypseum – Subtractive proteome, docking and simulation approach

Cited by 3 publications

References 59 publications

Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Synthesis of a New Series of Anthraquinone-Linked Cyclopentanone Derivatives: Investigating the Antioxidant, Antibacterial, Cytotoxic and Tyrosinase Inhibitory Activities of the Mushroom Tyrosinase Enzyme Using Molecular Docking

Critical Review on Balanites aegyptiaca Delile: Phytoconstituents, Pharmacological Properties and Nanointerventions

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Screening Balanites aegyptiaca for inhibitors against putative drug targets in Microsporum gypseum – Subtractive proteome, docking and simulation approach

Cited by 3 publications

References 59 publications

Vitex Negundo–Fe3O4–CuO green nanocatalyst (VN–Fe3O4–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Vitex Negundo–Fe3O4–CuO green nanocatalyst (VN–Fe3O4–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Synthesis of a New Series of Anthraquinone-Linked Cyclopentanone Derivatives: Investigating the Antioxidant, Antibacterial, Cytotoxic and Tyrosinase Inhibitory Activities of the Mushroom Tyrosinase Enzyme Using Molecular Docking

Critical Review on Balanites aegyptiaca Delile: Phytoconstituents, Pharmacological Properties and Nanointerventions

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Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies

Vitex Negundo–Fe₃O₄–CuO green nanocatalyst (VN–Fe₃O₄–CuO): synthesis of pyrazolo[3,4-c]pyrazole derivatives via the cyclization of isoniazid with pyrazole and their antimicrobial activity, cytotoxicity, and molecular docking studies