MM/GB(PB)SA integrated with molecular docking and ADMET approach to inhibit the fat-mass-and-obesity-associated protein using bioactive compounds derived from food plants used in traditional Chinese medicine DOI Creative Commons
Manisha Mandal, Shyamapada Mandal

Pharmacological Research - Modern Chinese Medicine, Journal Year: 2024, Volume and Issue: 11, P. 100435 - 100435

Published: May 3, 2024

Obesity is currently a major global concern, requiring the development of effective therapeutics. This study determines inhibitory activity against FTO (fat mass and obesity-associated protein) food plant-derived bioactive compounds TCM (traditional Chinese medicine) importance, by in silico approaches. Food phytochemicals, such as curcumin (CCMN), cajaisoflavone (CJIF), cyanidin-3-O-glucoside (C3OG) pelargonidin-3-glucoside (P3GS), were selected ligands, docked to FTO. The reference FTO-inhibitor used was meclofenmic acid (MCFA). MDS (molecular dynamic simulations) accomplished with 10 ns run for complex most potential phytocompound. phytochemicals subjected bioactivity scoring, Lipinski's rule five screening, ADMET prediction. Law Molecular docking demonstrated binding energies -9.4, -8.8, -8.7 -8.2 kcal/mol CCMN, CJIF, C3OG P3GS, respectively. inhibitor MCFA had energy -7.8 kcal/mol, therefore, inhibition capacity ligands order CCMN > P3GS CJIF MCFA. residues His231, Ser229, Val228, Leu109, Tyr108 Pro93 played crucial role protein-ligands interaction displaying hydrogen bonds hydrophobic contacts. MDS-based MM/GB(PB)SA free authenticated (-6.67/-8.77 kcal/mol) stronger than (0.19/-0.02 kcal/mol). Pharmacological properties predicted comparable standard. botanical origin are important management obesity. In current study, all ingredients, acceptable pharmacological displayed excellent affinity FTO, compared FTO_CCMN more energetic stability FTO_MCFA using Overall, this paved basis FTO-associated obesity plant-based therapeutics importance globe.

Language: Английский

MM/GB(PB)SA integrated with molecular docking and ADMET approach to inhibit the fat-mass-and-obesity-associated protein using bioactive compounds derived from food plants used in traditional Chinese medicine DOI Creative Commons
Manisha Mandal, Shyamapada Mandal

Pharmacological Research - Modern Chinese Medicine, Journal Year: 2024, Volume and Issue: 11, P. 100435 - 100435

Published: May 3, 2024

Obesity is currently a major global concern, requiring the development of effective therapeutics. This study determines inhibitory activity against FTO (fat mass and obesity-associated protein) food plant-derived bioactive compounds TCM (traditional Chinese medicine) importance, by in silico approaches. Food phytochemicals, such as curcumin (CCMN), cajaisoflavone (CJIF), cyanidin-3-O-glucoside (C3OG) pelargonidin-3-glucoside (P3GS), were selected ligands, docked to FTO. The reference FTO-inhibitor used was meclofenmic acid (MCFA). MDS (molecular dynamic simulations) accomplished with 10 ns run for complex most potential phytocompound. phytochemicals subjected bioactivity scoring, Lipinski's rule five screening, ADMET prediction. Law Molecular docking demonstrated binding energies -9.4, -8.8, -8.7 -8.2 kcal/mol CCMN, CJIF, C3OG P3GS, respectively. inhibitor MCFA had energy -7.8 kcal/mol, therefore, inhibition capacity ligands order CCMN > P3GS CJIF MCFA. residues His231, Ser229, Val228, Leu109, Tyr108 Pro93 played crucial role protein-ligands interaction displaying hydrogen bonds hydrophobic contacts. MDS-based MM/GB(PB)SA free authenticated (-6.67/-8.77 kcal/mol) stronger than (0.19/-0.02 kcal/mol). Pharmacological properties predicted comparable standard. botanical origin are important management obesity. In current study, all ingredients, acceptable pharmacological displayed excellent affinity FTO, compared FTO_CCMN more energetic stability FTO_MCFA using Overall, this paved basis FTO-associated obesity plant-based therapeutics importance globe.

Language: Английский

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