Computational Evaluation of the Potential of Salicylate Compound from Syzygium aromaticum on Carbonic Anhydrase I as a Gastric Acid Stimulant

Pharmacognosy Journal, Journal Year: 2023, Volume and Issue: 15(4), P. 489 - 493

Published: Aug. 15, 2023

This article explores the potential of salicylate compound (Syzygium Aromaticum) as a stimulant for Carbonic Anhydrase I in gastric acid secretion, using computational approach. The research methods include molecular modeling with Pymol and Pyrex, determination structure interactions Protein Plus, examination physicochemical properties Lipinski Rule. results show that Binding Affinity ranges from -7.3 to -6.5, RMSD values 0, 2.102, 2.212, indicating good quality. interaction between is also supported by findings Plus. Furthermore, complies Rule, weight 137, 1 hydrogen bond donor, 3 acceptors, log P value 0.34, molar reactivity 34.16. study highlights prospect modulator I.

Language: Английский

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Study on the Inhibition of Sinensetin Extract from Cat's Whiskers Plant (Orthosiphon aristatus) on ATP Binding Cassette Sub-Family G Member 2 in Uric Acid

Pharmacognosy Journal, Journal Year: 2023, Volume and Issue: 15(4), P. 506 - 511

Published: Aug. 15, 2023

This study aims to investigate the potential of sinensetin, a compound found in Cat's Whiskers plant (Orthosiphon aristatus), as an inhibitor inhibiting uric acid through its interaction with ATP Binding Cassette Sub-Family G Member 2 (ABCG2). The in-silico approach was employed using software tools such Pymol, PyRx, Protein Plus, and Lepinski Rule. results molecular docking analysis PyRx demonstrated significant interactions between sinensetin ABCG2, Affinity values -6.8, -6.6, RMSD 0, 0.785, 1.379. Plus confirmed supporting previous findings. Furthermore, evaluation pharmacokinetic parameters Rule Five revealed that meets criteria drug compound, weight 372, no hydrogen bond donors, seven acceptors, log P value 3.345, molar reactivity 98.5. research provides new insights into development therapy approach, these findings can serve basis for further involving vitro vivo validation.

Language: Английский

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Stimulation of Emodin from Aloe Vera on Protein Kinase PIM1 in the Central Nervous System Through In Silico Analysis

Pharmacognosy Journal, Journal Year: 2023, Volume and Issue: 15(4), P. 587 - 592

Published: Aug. 15, 2023

This study aims to investigate the potential of Emodin, a compound found in Aloe vera, as stimulator Protein Kinase PIM1 central nervous system using an in-silico approach. The research method involves use software such Pymol, Pyrex, Plus, and Lepinski Rule. Firstly, protein structure target was obtained from database prepared Pymol. Next, molecular Emodin imported into Pyrex subjected geometry optimization. Docking analysis Pymol performed predict interactions between PIM1. Additionally, RMSD conducted evaluate stability protein-ligand complex formed. docking results showed that exhibited significant Binding Affinity, with values -8.4, -8.3, -8.2, indicating strong affinity indicated complex, 0, 1.101, 1.122. Furthermore, Plus revealed presence through hydrogen bonding hydrophobic contacts. Rule demonstrated fulfilled several important criteria drug design, including weight 270, 3 bond donors, 5 acceptors, log p value 1.887220, molar reactivity 64.480385. These findings indicate provide foundation for development therapies system-related disorders.

Language: Английский

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