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Your search keyword '"Rusdipoetra, Rahmanto Aryabraga"' showing total 8 results
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8 results on '"Rusdipoetra, Rahmanto Aryabraga"'

1. WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY

Author

Rusdipoetra, Rahmanto Aryabraga, Kautsar Ul Haq, Rusdipoetra, Rahmanto Aryabraga, and Kautsar Ul Haq

Abstract

Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many potential biological activities. The biogenesis of this compound and its derivatives is believed to involve a Diels-Alder reaction between monoterpenoid and chalcone derivatives. This study provides insight into modeling biogenesis through the Diels-Alderreaction for Panduratin A and derivatives biosynthesis. We are using M06-2X/6-31G(d)//PM6 level of theory to explore the potential energy surfaces, asynchronicity degree, and global electron density transfer. Explicit water was applied to mimic physiological conditions. Contrary to the fact that water accelerates this reaction through hydrogen bonding catalysis, we found that water could slow this reaction. These results suggest that this reaction proceeds very slowly under physiological conditions, and enzymes catalyze this reaction.

Published
2023

3. WATER ROLE ON DIELS-ALDER REACTION OF PRENYLATED FLAVONOID FORMATION IN Boesenbergia pandurata: MECHANISM STUDY.

Author

Rusdipoetra, Rahmanto Aryabraga and Ul Haq, Kautsar

Subjects
DIELS-Alder reaction, FLAVONOIDS, CHALCONE, HYDROGEN bonding, ELECTRON density
Abstract

Panduratin A is a prenylated flavonoid derivative from Boesenbergia pandurata with many potential biological activities. The biogenesis of this compound and its derivatives is believed to involve a Diels-Alder reaction between monoterpenoid and chalcone derivatives. This study provides insight into modeling biogenesis through the Diels-Alder reaction for Panduratin A and derivatives biosynthesis. We are using M06-2X/6-31G(d)//PM6 level of theory to explore the potential energy surfaces, asynchronicity degree, and global electron density transfer. Explicit water was applied to mimic physiological conditions. Contrary to the fact that water accelerates this reaction through hydrogen bonding catalysis, we found that water could slow this reaction. These results suggest that this reaction proceeds very slowly under physiological conditions, and enzymes catalyze this reaction. [ABSTRACT FROM AUTHOR]

Published
2023
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6. Anticancer activity through inhibition of BCL6BTB of chalcone – Thiourea hybrid compounds: A molecular docking study.

Author

Mar, Win Win, Haq, Kautsar Ul, Rusdipoetra, Rahmanto Aryabraga, Samiadji, Rd Praditya Fadly Chandra, Rohman, Ali, Puspaningsih, Ni Nyoman Tri, Suwito, Hery, Kristiana, Arika Indah, and Alfarisi, Ridho

Subjects
CHALCONE, THIOUREA, MOLECULES, MOLECULAR docking, PROTEIN structure, ANTINEOPLASTIC agents, CELL growth
Abstract

Disturbance of the homeostatic balance of cell growth and cell death can lead to cancerogenesis, as designated by the over-expression of anti-apoptotic genes observed in lymphomas. B-cell lymphoma 6 at BTB domain (BCL6BTB) is an oncoprotein upregulated in leukemia, amplified in breast cancer cell and plays in a broad spectrum in oncogenic various types of cancer. Therefore, in this article we report a molecular docking research of a series of chalcone-thiourea hybrid molecules which further can be used as candidate of anticancer agent under inhibition of BCL6BTB mechanism. Program DOCK 6 was used for the docking experiment. The molecular structure of protein BCL6BTB was used as the target protein (PDB: 6CQ1). Standard residue charges were calculated using the force field ff4SB method, while non-standard residue charges were calculated using the Gasteiger method. The docking experiment revealed that compound (E)-1-(4-(3-oxo-3-(3,4,5-trimethoxyphenyl) prop-1-en-1-yl) phenyl) thiourea showed better property can be used as anti-cancer candidate for para thiourea isomer, whereas compound (E)-1-(3-(3-oxo-3-phenylprop-1-en-1-yl) phenyl) thiourea is the candidate for meta thiourea isomer. In brief, para thiourea isomer exhibited better anticancer activity than meta thiourea isomer. [ABSTRACT FROM AUTHOR]

Published
2022
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7. Elucidation of Reactive Oxygen Species Scavenging Pathways of Norbergenin by Means of DFT Approaches

Author

Ul Haq, Kautsar, Rusdipoetra, Rahmanto Aryabraga, Siswanto, Imam, and Suwito, Hery

Abstract

Bergenin is a polyphenolic compound that contains isocoumarin skeletal derived from C-glycosylated 4-O-methylgallic acid. The biological activities of this compound and its derivatives are quite diverse. Recent studies reveal neuroprotective effects in vitro and in vivo in Alzheimer's. Norbergenin is a demethylated form of bergenin, known for better antioxidant capacity and associated with neuroprotective properties through oxidative stress inhibition. This study focused on investigating the scavenging mechanism of norbergenin with the •OH, •OOH, and O2•− as a radical model under physiological and lipid environments. The thermodynamic and kinetic parameters of the hydrogen transfer (HT), single electron transfer (SET), sequential proton lost-electron transfer (SPLET) and radical adduct formation (RAF) mechanisms were determined theoretically by the density functional theory (DFT) at M06-2X/6-311 + + G(d,p) level of theory. Based on the computational results, this compound has proved as an excellent •OOH and •OH scavenger under physiological conditions better than Trolox and vitamin C, whereas its radical demonstrated as an efficient O2•− scavenger.

Published
2022
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