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Journal : Journal of Information System, Technology and Engineering

Bioinformatics Study: Molecular Docking of Cat Whiskers Flavonoid Compounds for the Development of Antidiabetic Candidates Amin, Saeful; Rusdaita, Febia Citraeni; Prasetiawati, Riska
Journal of Information System, Technology and Engineering Vol. 2 No. 4 (2024): JISTE
Publisher : Yayasan Gema Bina Nusantara

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.61487/jiste.v2i4.112

Abstract

Diabetes mellitus is a chronic disease characterized by hyperglycemia. In silico studies have been done on flavonoid derivative compounds from the cat's whiskers plant (Orthosiphon stamineus Benth.) on protein tyrosine phosphatase 1B (2F70) and aldose reductase enzymes (4YVP and 4YVX) to see if they can be used as diabetes medicines. The molecular docking of the test compounds found three that were more active than the comparison ligands. One of these was the luteolin compound, which can stop the Protein Tyrosine Phosphatase 1B receptor from working with an ∆G value of -8.05 kcal/mol and a Ki value of 1.25 µM by forming amino acid residues. SER A: 216, ARG A: 221, ALA A: 217, VAL A: 490, TYR A: 46, and ASP A: 181 show that the sinensetin compound can stop the aldose reductase enzyme from working, working with a ∆G value of -7.72 kcal/mol and a Ki value of 2.19 µM to form amino acid residues. ALA B: 25, GLU B: 224, LEU B: 54, HIS B: 222, TRP B: 227, and the 6-hydroxy-5,7,4'-trimethoxyflavone compound can stop the aldose reductase enzyme from working (∆G value of -7.02 kcal/mol, Ki 7.14 µM), which creates amino acid residues. HIS B:117, TYR B:55, SER B:217, PHE B:306. Based on the analysis of these compounds, they exhibit good physicochemical and pharmacokinetic profiles. Additionally, the toxicity analysis confirms that none of these compounds are mutagenic, carcinogenic, or harmful to humans.
Co-Authors Abdurrahman, Muhammad Iqmal Adelita, Keysha Putri Aeni, Sini Qurota Afifah, Fitri Nur Agustin, Mutiara Agustin, Salsabila Cahyadiana Agustina, Tasya Agustriana, Widya Ainunisa, Alma Amalia Aisyah, Rohmah Ala Anistia Widya Alfarizi, Andris Allita, Nur Alya, Elsa Amanda NR, Nadila Amelia, Nabila Amelya, Isti Nisa Amelya, Risna Andika Pratama Andini, Mawar Andriani, Della Anggi Setiawan, Rio Anggraeni, Yuniar Dwi Anisa, Anis Anjani, Puteri Tita Anna Yuliana, Anna Annisa, Hilma Tri Ansyirohanisa Ansyirohanisa, Ansyirohanisa Apriliani, Cici Aprillia, Ade Yeni Ardian, Mohamad Idwar Arifin, Nizar Nurul Arman, Siti Alisa Assafa, Zifa Athaya, Rahil Athollah, Rifqi Nabil Aulia, Mila Auliya, Shafa Awalia, Najla Nisa Ayu Wulandari Az Zahra, Siti Zulfa Azhara, Rifa Salma Azhari, Resi Aulia Azijah, Rachma Nur Azzahra, Shafa Meyliana Beni Maulana Habib Cahya, Nabilla Amelia CINDY CINDY Claudya, Stefanie Daniswara, Fawwaz Darmawan, Muhammad Rahmat Darusman, Rafly Fadillah De Hiban Fauzan Mabruro Destian, Lufi Dewi, Sabrina Putriansyah Dian Eka Pratama, Dian Eka Dienia, Wida Salsabila Diva, Amadita Jacinda Dwi, Syamsiati Eka Saraswati Esti Mumpuni, Esti Euis, Euis Fadli Fadli Fadlillah, Raisya Ismah Fajarini, Syifa Rizkia Fajrin, Ari Muhammad Farhatunnisa, Elsa Fatihatul Makia, Fina Fauzi, Rifqi Ahmad Febriana Nur Anggraeni Febriyanti, Nadia Rahma Fernanda, Refa Firdaus, Muhammad Riffa Fitri, Nabila Ainul Fitria, Annisya Ahya Friana, Derina Agus Fuadah, Iga Syamratul Ghassani, Shefila GUNAWAN, ADRI Gunawan, Febrianti Rizki Guntara, Giri Guspiana, Rudi Hamzah, Dzaky Harahap, Fithriyah Salsabila Hasanah, Muna Shintya Hawari, Khoirul Heppi Syofya, Heppi Herawati, Tantri Herdianti, Nita Heryanto, Popih Hoerunisa, Pina Huda, Dian Fitri Kulyatul Huda, Muhammad Ismail Sabilul Hurry, Zulfan Alfairuz Zabbady Husen, Desinta Nurohman Ibadurrahman, Rifki Ilham Alifiar, Ilham Ilhami, Dinda Ayu Dara Illavana, Nazara Imani, Anneu Deanti Ira Rahmiyani Irfandi, Fikri Efad Ismail, Alya Auliya Jannah, Isma Aenul Jibril, Shaira Judijanto, Loso Juliyana, Anjar Justicia, Adhisty Kharisma Jutti Levita Khaerina, Yunisa Khoerunisa, Widia Salsabila Khoirunnisa, Aliifah Kurniawan, Yoga Sugama Kushariyadi Kusumadewi, Fitria Balqis Lansini, Sinka Leandra, Dhea Nova Lestari, Nabila Lestari, Siti Laesa Lisa Fitriani Liugiarto, Carolin Denisti M, Maesaroh Maharani, Cici Maharani, Komang Dewi Malika, Ardina Malika, Dea Maria, Hana Diana MAULANA, RIZA Maulida, Nazwa Lutfia Meilani, Yeni Meithasari, Fauziah Melayu, Nasywa Nada METI MEGAWATI, METI Meyanti, Reti Miraz, Yunisa Muhamad Rizki Muhammad Rahmat Darmawan Muhtar, Nenden Laila Nurafifah Mulhimah, Ai Muliadi, Prayoga Murdina, Rd Dina Siti Mustafidah, Syifa Muttaqin, Muhammad Zainal Nabila, Liza Salsa Nabila, Nazelia Saila Nabila, Tiana Zulfa Nabila, Yesita Yumna Nabilah, Luthfiyah Nadhira Alika Putri Neng Widy Widiyawati Niktar, Indika Nisa, Fika Fahrun Nugraha, Rangga Nuraeni, Tania Nuraeni, Tiwi Nurafifah, Shifa Nurahman, Rima Putri Nurassyifa, Reva Puspa Rizkia Nurcahya, Eulis Nurfatimah, Ghefira Shofa Nurhadiska, Muchamad Nizam Nurhanifah, Hana Nurhanifah, Neng Sarah Nurliawati, Fadhillathul Nurmaliya, Fauzia Rifany Oktaviani, Sindi Olivian, Nauval Sebastian Padan, Rizki Nina Paridah, Dea Nur Paujiah, Lusi Pebiansyah, Anisa Pitara, Devi Prasetyo, Andri Prasetyo Pratomo, Dimas Wahyu Pujawati4, Lexsa Pujiyani, Delya Puspita, Dea Putri, Alifia Chlorena Putri, Ika Indriani Putri, Isfahani Maulidah Putri, Listya Nurina Putri, Puspa Virgiantika Adzkia Rachma, Risma Nuraulia Rachmat, Shinta Widia Rahayu, Nikeu Rahayu, Resna Gita Rahmadhani, Sekar Harsti Rahmawati, Desti Rais, Rinovian Ramadani, Adinda Laisya Ramadhani, Tria Novita Siti Ramdhiani, Nova Dwi Ramdlani, Fahmi Rangga Pratama, Andi Riedho Prima Cahya Riesna Apramilda Ririhani, Intan Riska Prasetiawati, Riska Rizky Pratama Putra Rojabi, Mochamad Fahad Rusdaita, Febia Citraeni Rusiyana, Nisrina Putri Sabila, Sipa Sahrisyawal, Fajar Salimah, Suci Intan Salma, Rifa Fakhriah Salsabila Adlina Salsabila, Dinda Aulia Santika, Mawar Saputra, Erwin Yuliana Satria, Deagi Taufik Seryarini, Ririn Shaleha, Hafizha Nur Shaleha, Resha Resmawati Sheryl, Vanessa Angelica Siti Hamidah Slamet Ibrahim - Soegeng Wahyoedi Sophi Damayanti Sopiyurrohman, M Luthfi Sri Adi Sumiwi Sudrajat, Nisya Aulia Rahmatillah Sulaeman, Muhammad Ilham Sumantri, Tri Adi Sumardiawan, Dhiyaa Kaamilah Supriatna, Galuh Taruna Sutisna, Muhamad Hilmi Syamsudin, Atasya Syarifah, Siti Nurlaelatu Taufik Hidayat Tia Setiawati Ulpah, Mariah Wardiah, Shelya Nurul Wati, Erez Widya Weguna, Asti Awaliyah Wibisono, Mohammad Alfin Widiyanti, Risma Wihdatunnisa, Imelda Wijayanti, Nimas Ayu Kencana Yuliani, Renny Yulianingsih, Tipani Sri Yulianingsih Yunarsih, Yuni Yustianti, Fitria Zahra, Hanum Nurannisa Zahra, Naila Maulida Zain, Dichy Nuryadin Ziani, Ziani Zulvana, Anggi