Analisis Teoritik Aktivitas Antioksidan, Toksisitas, Skor Obat Dan Doking Molekuler Senyawa Kaempferol Dan Turunannya

Fivi, Mona Bareno (2023) Analisis Teoritik Aktivitas Antioksidan, Toksisitas, Skor Obat Dan Doking Molekuler Senyawa Kaempferol Dan Turunannya. Diploma thesis, Universitas Andalas.

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Abstract

The potential of kaempferol and its derivatives namely kaempferol, 8-prenyl kaempferol, rhamnocitrin and kaempferide as cancer drug candidates was investigated through reactivity parameters, antioxidant activity, pKa value, toxicity, drug score, reaction with radicals, and molecular docking. This study studied the mechanism of antioxidant activity through (Density Functional Theory) DFT/ (Beckee-3-Lee Yang Parr) B3LYP/6-31G method in the gas phase. The Quantitative Structure-Activity Relationship (QSAR) of compounds with antioxidant activity and toxicity was analyzed based on a multilinear regression equation. The results showed the reactivity of kaempferol derivatives molecules was ordered as follows: 8-prenilkaempferol > Kaempferide > Kaempferol > Rhamnocitrin. The antioxidant reaction mechanism for OH bond breaking to produce H● and ArO● is easier to occur in the Single Electron Transfer - Proton Transfer (SET-PT) mechanism due to the total energy generated by the smaller Ionization Potential (IP) + Proton Dissociation Enthalpy (PDE). The pKa analysis shows that the pKa of kaempferol and its derivatives are close to the pKa of blood, so they can be declared soluble in blood. Determination of the toxicity of kaempferol derivatives showed that kaempferol derivative (8-prenyl kaempferol) meets the Lipinski rule as a drug candidate, is not tumour genetic, non-irritating and does not cause gene mutation and meets the drug score of 0.585. Multilinear regression analysis found that the Inhibition Concentration 50% (IC50) values of kaempferol and its derivatives were theoretically the same as experimentally. The pharmacophore study found that the compound that has the best interaction with the receptor of Human Papillomavirus (HPV) type 11 L1 (2R5K) is the 8-prenilkaempferol compound with the highest docking energy of -8.0056 kJ/mol. The reactivity of the molecule to ROS (Reactive Oxygen Species) and RNS (Reactive Nitrogen Species) in the gas phase shows the phenolic OH group is reactive and can react well with ●OH and ●NO. The results showed that kaempferol compounds are potential free radical scavengers at the H termination at the C4’ position compared to the C3 position and are good antioxidants. In conclusion, kaempferol molecules and their derivatives have the potential to be used as drug candidates. Keywords: Kaempferol, DFT, Antioxidant, Toxicity, Molecular docking.

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