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All Journal JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Rifno Gusfri Ramadhan
Jurusan kimia, Fakultas Matematika dan Ilmu Pengetahuan Alam, Universitas Andalas
Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Materials Science & Nanotechnology

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ANALISIS AKTIVITAS ANTIOKSIDAN DAN SITOTOKSIK SENYAWA PELARGONIDIN SEBAGAI KANDIDAT OBAT MENGGUNAKAN METODE DFT (DENSITY FUNCTIONAL THEORY) Rifno Gusfri Ramadhan; Imelda Imelda; Resin Teja Kusuma; Dwi Syukur Phameswari
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol 5 No 2 (2021): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

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Abstract

The antioxidant properties of pelargonidin compounds were studied using the DFT/B3LYP/6-31G method in the gas phase and aqueous solvent. Toxicity analysis was studied using the OSIRIS Property Explorer program. Antioxidant measurement parameters such as BDE, IP, PDE, PA, and ETE values of pelargonidin compounds indicate that the suitable reaction mechanism in the process of radical inhibition by pelargonidin compounds is the SET-PT mechanism because it produces the smallest total energy of IP + PDE. The presence of water in the pelargonidin compound increased the BDE, IP, PDE, PA, and ETE values. Cytotoxic analysis showed that pelargonidin compounds are not mutagenic, do not cause irritation, do not cause tumors, and do not cause interference with the reproductive system. Pelargonidin has a drug score of 0.43 which indicates that pelargonidin is a potential drug candidate.
ANALISIS AKTIVITAS ANTIOKSIDAN DAN SITOTOKSIK SENYAWA PELARGONIDIN SEBAGAI KANDIDAT OBAT MENGGUNAKAN METODE DFT (DENSITY FUNCTIONAL THEORY) Rifno Gusfri Ramadhan; Imelda Imelda; Resin Teja Kusuma; Dwi Syukur Phameswari
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol. 5 No. 2 (2021): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar

Abstract

The antioxidant properties of pelargonidin compounds were studied using the DFT/B3LYP/6-31G method in the gas phase and aqueous solvent. Toxicity analysis was studied using the OSIRIS Property Explorer program. Antioxidant measurement parameters such as BDE, IP, PDE, PA, and ETE values of pelargonidin compounds indicate that the suitable reaction mechanism in the process of radical inhibition by pelargonidin compounds is the SET-PT mechanism because it produces the smallest total energy of IP + PDE. The presence of water in the pelargonidin compound increased the BDE, IP, PDE, PA, and ETE values. Cytotoxic analysis showed that pelargonidin compounds are not mutagenic, do not cause irritation, do not cause tumors, and do not cause interference with the reproductive system. Pelargonidin has a drug score of 0.43 which indicates that pelargonidin is a potential drug candidate.
Co-Authors Dwi Syukur Phameswari Murdiman, Imelda Resin Teja Kusuma