TY - JOUR
T1 - Molecular docking of antioxidant activity of bougainvillea spectabilis wild bractea ethanol fraction with aryl hydro carbon inhibitors and vitamin C comparator
AU - Yulianil, Ni Nyoman
AU - Siswandono,
AU - Erawati, Tristiana
AU - Sambara, Jefrin
AU - Poddar, Sandeep
AU - Ibrahim, Radhwan Hussein
N1 - Publisher Copyright:
© The author(s). This is an open access article distributed under the terms of the Creative Commons Attribution License.
PY - 2023/11
Y1 - 2023/11
N2 - 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.
AB - 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.
KW - Antioxidant
KW - Bougainvillea spectabilis Wild
KW - Ethanol fraction
KW - Molecular docking
UR - http://www.scopus.com/inward/record.url?scp=85183031011&partnerID=8YFLogxK
U2 - 10.55522/jmpas.V12I6.5946
DO - 10.55522/jmpas.V12I6.5946
M3 - Article
AN - SCOPUS:85183031011
SN - 2320-7418
VL - 12
SP - 6274
EP - 6280
JO - Journal of Medical Pharmaceutical and Allied Sciences
JF - Journal of Medical Pharmaceutical and Allied Sciences
IS - 6
ER -