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Journal : CHEMPUBLISH JOURNAL

Studi molecular docking senyawa 1,5-benzothiazepine sebagai inhibitor dengue DEN-2 NS2B/NS3 serine protease Neni Frimayanti; Anita Lukman; Livia Nathania
CHEMPUBLISH JOURNAL Vol. 6 No. 1 (2021): Chempublish Journal
Publisher : Department of Chemistry, Faculty of Science and Technology Universitas Jambi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22437/chp.v6i1.12980

Abstract

Studi molecular docking senyawa 1,5-benzothiazepine turunan kalkon dengan protein target dari permodelan struktur kristalografi Protease dengan kode 2FOM dilakukan dengan komputer menggunakan program Molecular Operating Environment (MOE). Penelitian ini bertujuan untuk mengetahui potensi senyawa 1,5-benzothiazepine sebagai inhibitor virus dengue menggunakan studi molecular docking dengan mengamati interaksi antara senyawa 1,5-benzothiazepine dengan reseptor NS2B/ NS3 Protease menggunakan Panduratin A sebagai kontrol positif. Sehingga dapat dijadikan acuan dalam desain inhibitor NS2B/ NS3 Protease. Berdasarkan hasil docking yang telah dilakukan menunjukkan senyawa MA10, MA11 dan MA12 berpotensi aktif sebagai inhibitor NS2B/ NS3 Proteasedengan nilai energi bebas ikatan sebesar -5,0142 kcal/mol, -4,9782kcal/mol, dan -4,9778kcal/mol dan memiliki beberapa kesamaan residu asam amino yang sama dengan kontrol positif (Panduratin A).
Molecular docking, prediction of drug-likeness properties, and toxicity risk assessment of compounds from Cinnamomum zeylanicum as inhibitors of Dengue DEN2 NS2B/NS3. Frimayanti, Neni; Fernando, Armon; Rahmah, Rizka I’zaa; Iskandar, Benni
Chempublish Journal Vol. 9 No. 2 (2025): Chempublish Journal (July - December)
Publisher : Department of Chemistry, Faculty of Science and Technology Universitas Jambi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22437/chp.v9i2.43598

Abstract

Dengue hemorrhagic fever (DHF) is a serious mosquito-borne disease caused by the dengue virus, most often transmitted by the bite of female Aedes aegypti mosquitoes. In Indonesia, the number of DHF cases has steadily increased since the disease was first reported, underscoring the urgent need for effective treatments. This study used in silico methods to explore the potential of three bioactive compounds from Cinnamomum zeylanicum i.e. cinnamaldehyde, α-terpineol, and chavicol as inhibitors of the dengue virus NS2B/NS3 protease and evaluated their drug-likeness and potential toxicity. The compounds sourced from the NADI database were compared with panduratin A as a positive control. Molecular docking was performed using the Molecular Operating Environment (MOE) 2023.0901 software, and drug-likeness and toxicity predictions were performed using SwissADME and Protox-II. Among the tested compounds, α-terpineol exhibited the strongest potential to inhibit NS2B/NS3, while all three met the standard drug-likeness criteria. Notably, α-terpineol demonstrated the most favorable safety profile compared to cinnamaldehyde, chavicol, and panduratin A.
Molecular Docking Study of Chalcone Analogue Compounds with Hydroxy and Methoxy Subtituents as Bcl-2 Inhibitors Frimayanti, Neni; Dona, Rahma; Solihin, Tabah
Chempublish Journal Vol. 7 No. 1 (2023): Chempublish Journal
Publisher : Department of Chemistry, Faculty of Science and Technology Universitas Jambi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22437/chp.v7i1.17487

Abstract

Molecular docking study of 6 chalcone analogues with protein target from the crystallographic structure modeling of Bcl-2 protein with PDB code 2W3L was carried out using computational media using the Molecular Operating Environment (MOE) program. The aim of this study is to determine the potentiality of the 6 chalcone analogue compounds as Bcl-2 inhibitors using molecular docking studies. In this study, venetoclax was used as positive control. Based on docking results, binding free energy was used as information to know which wheather chalcone analogue compounds are active or not as Bcl-2 inhibitors. According to the docking results that have been carried out, it showed that the 6 chalcone analogue compounds have no potential as Bcl-2 inhibitors. Due to the superimposition of the 6 compounds that did not stick to the positive control and most importantly the binding free energy values ​​(S) of the 6 chalcone analogue compounds were higher than the binding free energy values ​​of the positive control (Venetoclax).
Co-Authors Abdi Wira Septama Abdi Wira Septama Abdi Wira Septama Adel Zamri Adel Zamri Adel Zamri Adel Zamri Adel Zamri Adel Zamri Adel Zamri Adel Zamri Adel zamri Adel Zamri Adel Zamri adli husin, Raja agistia, nesa Agustini, Tiara Tri alhamdania Balqis, Salsabila Alifah Nurul Khusnah Amanda, Denisya Amrina Rossada Septilapani Anabesi, Mazaya Putri Anfasa Mashudi, Fristio Anggraeni, Ica Winanda Anggraini, Haryeni Sastra Anita Lukman Antasya, Vaylia Armon Fernando Arsad, Larasati Aulia Wibowo, Selvi Azela, Lala Azlin, Kiranti Bella Parina, Ana BENNI ISKANDAR Daniel Sialagan Dea Dwi Putri Difa, Faradini Ramsanjami Efendi, Apriyani Eka Marisa Putri Elsa Etavianti Elsa Natia Elvi Khairani, Mai Elviyenti, Elviyenti Emma Susanti Enda Mora Etavianti, Elsa Fatmalia, Anggun Ferdy Firmansya Ferdy Firmansyah Fikri Maulana Fikri Maulana, Fikri Fina Aryani, Fina Fitriani, R. Rizatita Fitriani, Rizda Fri Murdiya, Fri Furi, Mustika Guntur Guntur Haiyul Fadhli Hamzah, Hasyrul Hendra, Rudi Herfindo, Nofal Herfindo, Noval Hery Widijanto Hilwan Y. Teruna Hilwan Yuda Teruna Husnawati Husnawati Ihsan Ikhtiarudin Ikhtiaruddin, Ihsan Irfan Maulana, Irfan Iriani, Revy Jasril , Jasril Jasril Jasril Kirana, Fharisti Kurniawan Putri, Nurafika Livia Nathania Meiriza Djohari, Meiriza Melzi Octaviani Meri Ernilawati Meridona Mira Febrina, Mira Muharani, Siska Muhtadi, Wildan Khairi Musyirna Rahmah Nasution Muttaqin, Fauzan Zein Nahdiah Nahdiah Nahdiah Nahdiah, Nahdiah Nasution, Musyirna Rahmah Nelly Oscifiani Nelly Oscifiani Ningsih, Yozi Fiedya Nofriyanti Nova Tantri Silalahi Noval Herfindo Noval Herfindo Noval Herfindo Noval Herfindo Noval Herfindo Noval Herfindo Novrianti, Nisa Nurul fadillah, Nurul Nurul Susianti Oscifiani, Nelly Panjaitan, Pretty Farida Peng-Wei, Ching Putri Rizki Rahmadani Putri, Monica Rifa Putri, Nadila Qurnia Pratiwi, Putri Rabiatul Adawiyah Rahayu Rahayu Rahayu Rahayu Rahayu Rahayu Rahayu Utami Rahim, Fatma Rahma Dona Rahma Dona, Rahma Rahmah, Rizka I’zaa Ramadhani, Nadea Zahra Ricardo, Nadira Atiqah Rickha Octavia Rindiyani Rindiyani Riska Prasetiawati Rizki Anugrah Rizki, Mulia Rohim, Muhammad Rosnita Dewi Rahmawati Rossi Passarella Ruska, Shinta Liana Rusnedy, Rahmayati S.Farm., M.Farm., Apt, Sondang Khairani Safitri, Ramanda Salsabila, Aulia Salsabillah, Mutiara Sari, Rinita Shafira Melsonia Silalahi, Nova Tantri Siregar, Lisa Andriyani Sisilawati, Kolista Sitanggang, Sarah Dianora Solihin, Tabah Teguh Utama Tria Harlianti Ulfa, Rodhia Vasmawati, Della Vella kurnia Wahyuni Veza Azteria viola Afrilizetira, Garnis Wahyuni, Dilla Widya Ari Sandi Winda Yusma Ameliah Wulandari, Zertiks Yasthophi, Arif Yueflen, Fadiyah Yuli Haryani Yum Eryanti Yum Eryanti Yum Eryanti Yuni Fatisa Yuri Amalia, Annisa Zafarani, Welly Zahirah Ananda, Salsabila