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Esti Mumpuni, Esti
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Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking Martati, Titiek; Mumpuni, Esti; Mulatsari, Esti; Maryanto, Kenny
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Indonesian Research Gateway

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v10i1.581

Abstract

Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F).
Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking Martati, Titiek; Mumpuni, Esti; Mulatsari, Esti; Maryanto, Kenny
Jurnal Farmasi Indonesia Vol 10, No 1 (2018)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (1421.953 KB) | DOI: 10.35617/jfi.v10i1.581

Abstract

Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F). Free radicals are compounds that have nofree electron pair, so it ws unstable and too reactive, to be able to ward off free radicals, required an antioxidant. Antioxidant can prevent the occurrence of oxidative reactions that can cause various diseases. The commonly used antioxidant compounds are vitamin C, vitamin E, and flavonoids. One of flavonoid compound that have the potential to be developed into antioxidants is diosmetin. The results of the study using the QSAR method, state that some of diosmetin derived compounds have better antioxidant activity than diosmetin. In this research, the selectivity of diosmetin derived compounds in several enzymes as an antioxidant was tested by using molecular docking methods. Software used for molecular docking were PLANTS, YASARA, MarvinSketch. This study used 15 diosmetin derived compounds, diosmetin as a parent compound, and comparison compounds used were vitamin C, vitamin E, and quercetin. Validated target proteins are 7 (seven) receptors with PDB codes 1QQW, 1V4S, 1XAN, 2BEL, 2C9V, 4K7O, and 5M2F. The results of this study have obtained the best selective compounds to receptors and compounds in each receptor. The best compounds are 6,8-difluoro diosmetin (1QQW), 8-amine diosmetin (1V4S), 6.8-difluoro diosmetin (1XAN), 6.8-diamine diosmetin (2BEL), 5'-amine diosmetin ( 2C9V), 5'-amine diosmetin (4K7O), and 8-amine diosmetin (5M2F).
SKRINING VIRTUAL DAN ELUSIDASI MODA IKATAN SENYAWA INHIBITOR ENZIM ELASTASE DAN HYALURONIDASE PADA BEBERAPA TANAMAN DENGAN AKTIVITAS ANTI-AGING Mumpuni, Esti; Mulatsari, Esti; Noerfa, Tri Kumala
Jurnal Farmasi Indonesia Vol 11, No 2 (2019)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v11i2.677

Abstract

Several studies on elastase enzymes and hyaluronidase enzymes that have the potential to be anti-aging have been previously published. Referring to the various results of the study, a virtual screening of 30 natural substances from 10 anti-aging plants and the binding mode elucidation of the active compound as an inhibitor of enzyme causing aging were carried out. This study aims to determine the inhibiting mechanism of antiaging compounds in plants and to model their interactions. Based on the results of the ChemPLP score from the docking simulation there were 4 active compounds was obtained which inhibited the elastase enzyme, namely : 2 compounds from orange plants (Citrus aurantium subsp. Amara), 1 compound from lavender flower (Lavandula angustifolia L.) and 1 compound from galangal striped plants (Alpinia zerumbet). While on the hyaluronidase enzyme obtained 11 compounds that actively inhibit the hyaluronidase enzyme there were 2 compounds from the galangal striped plant (Alpinia zerumbet), 3 compounds from the areca nut plant (Areca catechu L.) , 1 compound from the tea plant (Camellia sinensis Kuntze), 1 compound from the rose flower (Rosa centifolia L.) , 2 compounds from the orange plant (Citrus aurantium subsp. Amara), 1 compound from lavender (Lavandula angustifolia L.) and 1 compound from the seaweed (Eucheuma spinosum).
ANALISIS QSAR SENYAWA TURUNAN DIOSMETIN SEBAGAI ANTIOKSIDAN BARU DENGAN METODE SEMI EMPIRIK AM 1 Mulatsari, Esti; Martati, Titiek; Mumpuni, Esti; Hidayat, Andika Muhammad
Jurnal Farmasi Indonesia Vol 11, No 2 (2019)
Publisher : Jurnal Farmasi Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35617/jfi.v11i2.672

Abstract

Diosmetin is a bioflavonoid that abundant in nature and it is flavone derived compound that have low antioxidant activity so the utilization of diosmetin as an antioxidant is very rare. To optimize the utilization of diosmetin as an antioxidant, diosmetin chemical structure was developed using QSAR methode. Quantitative Structure and Activity Relationship (QSAR) analysis of 195 diosmetin derived compound have been performed using electronic descriptors i.e heat formation, HOMO energy, LUMO energy, Log P value, mass, C2, C4, and C4?. The electronic structure as descriptor were analyzed using Hyperchem 8.0.6 software for Windows 7.0 using AM1 semi-empirical method. The descriptors were obtained by molecular modelling to obtain the most stabile structure after geometry optimation process. The best QSAR equation model was determined by multilinier regression approach. The best QSAR equation is ?log IC50 = 70.52781 + (-0.0298 Panas Pembentukan) + (3.627483 Energi HOMO) + (-0.48695 Energi LUMO) + (0.274203 Energi Hidrasi) + (-3.43515 Log P) + (-0.17476 Massa) + (26.95107 muatan atom C2) + (-3.67587 muatan atom C4) + (-3.85701 muatan atom C4?). The result of the IC50 prediction value showed that 3,6-diamin diosmetin is a diosmetin derived compound that have the best antioxidant activity with IC50 value 0.33 µg/mL. 
Co-Authors Achmad Daud, Rizqi Akbar Fandi Aey Fadilah, Yasin Aji, Nur Amalia . Andri Prasetiyo Audrey, Cresentia Budiati, Anarisa Dewi, Nidya Luciana Dhani, Muhammad Dian Ratih Laksmitawati Effionora Anwar Evi Susanti Fadillah, Almufti Fajar, In Rahmi Fatria Faridah Faridah HARI PURNOMO Hidayat, Andika Muhammad Humaedi, Aji Indriani, Aqilah Idelia intan permata sari KARTININGSIH, KARTININGSIH Krismayadi Krismayadi kurnia agustini Martati, Titiek Maryanto, Kenny Mawijaya, Agus Muhammad Luthfi Mulatsari, Esti Mutia Sari Wardana Natthawani, Amitta Noerfa, Tri Kumala Nurmayati, Adi Nursanti, Okta Panca Bayu Chandra, Pra Partomuan Simanjuntak Prasetyo, Andri Prasetyo Pristiyantoro, Pristiyantoro Purwanggana, Agus PUTRI WULANDARI Qodriah, Rahmatul R. Sapto Hendri Boedi Soesatyo Rahmadhani, Sekar Harsti RAHMAT, DENI Ramadhan, Islami Al-Kaffah Ramadhani, Karina Natasya Rasdianti, Putri Ratumakin, Monika Buka Kopon Raymond R. Tjandrawinata Rhahmadini, Yahdi Thia Saeful Amin, Saeful Sandayu, Feriza Sari Dewi, Rika Shirly Kumala Simanjuntak, Josua Donrio Siswandono, Siswandono Siung, Chris Nicholas Stephanie, Adiva Syabriena, Tarra Syamsi, Lusi Nursilawati Syamsudin Syamsudin Taqwa, Iqbal Ananda Titi Parwati, Titi Utami, Fajar Dwi Utami, Fit Indri Intan WAHYU WIDOWATI Yesi Desmiaty, Yesi Yogaswara, Amira Thufailla Yuliana, Agnes Zahra, Nurulita Az