The Molecular Interaction and Admet Prediction of Modified Jph203 as a Potential Radiopharmaceutical Kit for Molecular Imaging of Cancer: An in Silico Research

Holik, Holis Abdul; Ibrahim, Faisal; WIANATALIE, ELISHA; Achmad, Arifudin; Faried, Ahmad; Kartamihardja, Achmad Hussein Sundawa

doi:10.22159/ijap.2021.v13s4.43860

Cited by 2 publications

(3 citation statements)

References 11 publications

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“…Meanwhile, the lowest binding affinity (∆G) was-5.91 kcal/mol, and the inhibition constant (Ki) was 46.27 nM at run 51. This study has a ∆G that is better than the research [23], which is 5.65 kcal/mol, with (Ki) 72.72 nM.…”

Section: Discussionmentioning

confidence: 53%

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In Silico Study of Bioactive Compounds From Sungkai (Peronema Canescens) as Immunomodulator

RAHARDHIAN

SUSILAWATI²,

Musfiroh³

et al. 2022

Int J App Pharm

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Objective: This study aims to predict a bioactive compound from Peronema canescens (PC) with mechanisms inhibitor interleukin 6 (IL-6) and tumor necrosis factor-alpha (TNF-α) potential as an immunomodulatory using in silico approach. Methods: Autodock 4 was used to accomplish computer-assisted drug design with molecular docking simulation to discover binding energy, inhibition constant, and interactions with an amino acid in bioactive compounds from PC against IL-6 and TNF-α receptors. Lipinski predicts the drug-likeness of a bioactive compound for the oral route of administration. ADMET profiling of bioactive compounds to predict pharmacokinetic properties with pkCSM ADMET. Results: The results showed that the best binding energy, inhibition constant, and interactions with an amino acid of peronemin C1 against IL-6 and TNF-α receptors were (-7.19 kcal/mol; 5.39 nM; Arg 179, Arg 182, Gln 175), and (-8.86 kcal/mol; 320.42 nM; Tyr 119, Tyr 59, and Gly 121), respectively. All bioactive compounds from PC met Lipinski's rule of five requirements for oral administration. ADMET prediction results all bioactive compounds from PC are non-mutagenic, except peronemin D1 is mutagenic. Conclusion: The peronemin C1 bioactive compounds from PC have good immunomodulatory potential, effectively inhibiting human IL-6 and TNF-α receptors using in silico approach.

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Section: Discussionmentioning

confidence: 53%

“…The redocking results from this study have an RMSD greater than the research [12] is 0.45. Validity of the molecular docking approach is achieved when the RMSD value is ≤2.0 Å [23]. Meanwhile, the lowest binding affinity (∆G) was-5.91 kcal/mol, and the inhibition constant (Ki) was 46.27 nM at run 51.…”

Section: Discussionmentioning

confidence: 99%

In Silico Study of Bioactive Compounds From Sungkai (Peronema Canescens) as Immunomodulator

RAHARDHIAN

SUSILAWATI²,

Musfiroh³

et al. 2022

Int J App Pharm

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“…COX-1 binding validation was carried out with its natural ligand, ibuprofen, and for the validation of the binding of the COX-2 enzyme, the crystalline, which was Celecoxib. Was isolated, and validation was carried out for binding site analysis to see an interaction between each natural ligand against the enzyme receptor and to determine the amino acid residues of the iNOS, COX-1, and COX-2 enzyme binding pockets [16].…”

Section: Docking Validation Methodsmentioning

confidence: 99%

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

Lestari¹,

SARI²,

Musfiroh

et al. 2023

Int J App Pharm

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Objective: Mangosteen is a plant that is very effective for inflammation. Besides that, the skin of the mangosteen plant in Indonesia continues to be developed because it is an antioxidant and suppresses the production of cytokines. Methods: Screening pharmacophores and molecular docking simulations by molecular modeling computation to predict the activity of the Mangosteen plant in silico and to determine potential drug candidates from mangosteen for inflammation to the iNOS, COX-1, and COX-2. Results: Pharmacophore Screening, γ-mangosteen has the highest pharmacophore fit score of 33.32 and 33.64 on COX-1 and COX-2 and is selective to iNOS target. Molecular docking of α-mangosteen and γ-mangosteen test compounds to the active site of used, COX-1, and COX-2 enzymes showed free energy binding (ΔG °) values of,-5.09,-5.00,-6.15; and-6.76,-5.30,-7.81 Kcal/mol respectively. Meanwhile, hydrogen bonds and good ΔG ° values were formed between γ-mangosteen and COX-2, where the Hydroxyl group on γ-mangosteen interacted with the amino acids His75, Ser339, and Ala513 with ΔG ° of-7.81 Kcal/mol. Conclusion: It can be said that α-mangosteen and γ-mangosteen have molecular interactions with COX-1 and COX-2 active sites with the highest affinity for COX-2 compared to COX-1, and iNOS.

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The Molecular Interaction and Admet Prediction of Modified Jph203 as a Potential Radiopharmaceutical Kit for Molecular Imaging of Cancer: An in Silico Research

Cited by 2 publications

References 11 publications

In Silico Study of Bioactive Compounds From Sungkai (Peronema Canescens) as Immunomodulator

In Silico Study of Bioactive Compounds From Sungkai (Peronema Canescens) as Immunomodulator

Interactions of Xanthone Compounds From the Mangosteen (Garcinia Mangostana L) Pericarps Against Inos, Cox-1, and Cox-2 Enzyme Receptors as Anti-Inflammatory

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