Molecular docking of antioxidant activity of bougainvillea spectabilis wild bractea ethanol fraction with aryl hydro carbon inhibitors and vitamin C comparator

Ni Nyoman Yulianil, Siswandono, Tristiana Erawati, Jefrin Sambara, Sandeep Poddar, Radhwan Hussein Ibrahim

Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia

Refer this article

Ni Nyoman Yuliani, Siswandono, Tristiana Erawati, Jefrin Sambara, Sandeep Poddar, Radhwan Hussein Ibrahim, 2023. Molecular docking of antioxidant activity of bougainvillea spectabilis wild bractea ethanol fraction with aryl hydro carbon inhibitors and vitamin C comparator. Journal of medical pharmaceutical and allied sciences, V 12 - I 6, Pages- 6274 – 6280. Doi: https://doi.org/ 10.55522/jmpas.V12I6.5946.

ABSTRACT

Antioxidant compounds are increasingly being used in the health sector. In the health sector, antioxidant compounds also have a very important role. Antioxidant compounds have been scientifically proven to reduce the risk of chronic diseases, such as cancer, coronary heart disease, disorders such as redness, hyperpigmentation, wrinkles and premature aging. Antioxidant compound found in many plants, both bracteas, leaves and fruit, one of which is bracteas Bougainvillea spectabilis Willd. The ethanol fraction of bracteas Bougainvillea spectabillis Willd include: butil hydroxytoluene;ρ-Trimethylsilyloxyphenyl (tri.methylsilyloxy) trimethylsilylacrylate; 2,5 pyrrolidinedione, 1-methyl; Dimethylsulfoxonium formylmethylide; Formamide, N,N-dimethyl; Dimethyl sulfone and Cyclotetrasiloxane, octamethyl. Identified by the Liquid Chromatography - Mass Spectrometry method, then docked with Molegro Virtual Docker. Butyl hydroxytoluene has the same Root Mean Square Deviation value as vitamin C and smaller than the standard ligand BHF_401 (A), which can be seen from Rerank scores are - 76,0629, -76,1096, -105,0070. Hydrogen and electrostratic bonds in the ethanol fraction: Butyl hydroxytoluene with 3 amino acid residues including Tyr 334, Leu 292 and Leu 281, in the control Vitamin C with 9 amino acid residues Tyr 336, Leu 307, Val 308, As 306, Tyr 305, Gly 304, Gly 303, Phe 279 and His 275 with standard ligand BHF_401 (A) with 4 amino acid residues Val 316, Tyr 305, His 275 and Tyr 334. Butyl hydroxytoluenemore harmonious and stable and as a candidate for antioxidant drugs that have the same activity as vitamin C as a positive control.

Keywords:

Antioxidant, Ethanol fraction, Bougainvillea spectabilis Wild, Molecular docking.

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