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discovering the potential of bioactive compounds from ππ’πππ’ππ ππππ’πππππ π as anti-ovarian cancer agent through in silico approach targeting tnfΞ±
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sakinah jazirotus ,rohmatika aulia umi ,lim vuanghao ,demircan turan ,dewi firli rahmah primula
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journal of medicinal and pharmaceutical chemistry research - 2025 - Ψ―ΩΨ±Ω : 7 - Ψ΄Ω
Ψ§Ψ±Ω : 8 - Ψ΅ΩΨΩ:1730 -1746
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This study investigates the potential of bioactive compounds from curcuma aeruginosa as candidates for ovarian cancer treatment through in silico methodologies. focusing on key mechanisms involved in ovarian cancer progression, we evaluated the ability of these compounds to function as apoptotic agonists and competitive inhibitors of tnfΞ±. employing a range of computational techniques, we assessed drug likeness, toxicity, membrane permeability, and bioactivity. in addition, we performed molecular docking using autodock vina integrated with pyrx 8.0 and conducted molecular dynamics simulations with cabs-flex 2.0. our results demonstrated that dehydrocurdione exhibits a strong binding affinity for tnfΞ± and engages in apoptotic signaling pathways. notably, the significant interaction between dehydrocurdione and the active site of tnfΞ± underscores its potential as an anti-ovarian cancer agent. these findings provide a robust foundation for the further development of dehydrocurdione as a promising therapeutic candidate in ovarian cancer treatment.
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dehydrocurdione ,in silico ,ovarian cancer ,apoptotic agonist ,tnfΞ±
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universitas airlangga, faculty of science and technology, department of biology, indonesia, universitas airlangga, faculty of science and technology, department of biology, indonesia, universiti sains malaysia, advanced medical and dental institute, malaysia, muΔla sΔ±tkΔ± koΓ§man university, school of medicine, department of medical biology, turkey, universitas airlangga, faculty of science and technology, department of biology, indonesia
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ΩΎΨ³Ψͺ Ψ§ΩΪ©ΨͺΨ±ΩΩΫΪ©Ϋ
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firli.rahmah@fst.unair.ac.id
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Authors
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