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All Journal HAYATI Journal of Biosciences SEMIRATA 2015 Indonesian Journal of Tropical and Infectious Disease Indonesian Journal of Biotechnology Majalah Obat Tradisional Journal of Tropical Biodiversity and Biotechnology Jurnal Kimia Riset Indonesian Journal of Chemistry Biosaintifika: Journal of Biology & Biology Education Cakrawala: Jurnal Litbang Kebijakan Darmabakti Cendekia: Journal of Community Service and Engagements Jurnal Layanan Masyarakat (Journal of Public Service) Journal of Bio-molecule Research And Engineering Andan Jejama: Indonesian Journal Of Community Engagement
Alfinda Novi Kristanti
Departemen Kimia, Fakultas Sains Dan Teknologi, Universitas Airlangga.
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Earth & Planetary Sciences Economics, Econometrics & Finance Education Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Medicine & Pharmacology Public Health Social Sciences Other

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Journal : Journal of Bio-molecule Research And Engineering

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The comparative of free energy binding between Pyrimethamine-pDHFR double mutant and Pyrimethamine-pDHFR quadruple mutant: Structure-based approach Abdjan, Muhammad Ikhlas; Aminah, Nanik Siti; Kristanti, Alfinda Novi; Takaya, Yoshiaki; Siswanto, Imam
Journal of Bio-Molecule Research and Engineering Vol 1 No 2 (2022)
Publisher : Universitas Airlangga

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20473/jbiome.v1i2.43982

Abstract

Structure-based was performed to understand the mechanism inhibition of pyrimethamine (CP6) against Plasmodium Falciparum mutants at the molecular level. A molecular docking process was carried out to obtain the initial conformation of each system. The data showed in the form of RMSD values, hydrogen bonds, and grid scores. The results show that the RMSD value in the redocking process meets the criteria of the CP6-1J3J and WRA-1J3K complexes with a value of ≤ 2 í…. Several hydrogen bonds bind to receptor-active sites, including Ile14, Asp50, Ile164, and Asn108. Additionally, the grid score (kcal/mol) binds well on the active site: CP6-1J3J (-46.86), WRA-1J3K (-65.40), and CP6-1J3k (-44.71). Furthermore, molecular dynamics simulation was carried out to determine the free energy (∆Gbind) of each complex using the MM/GBSA approach. The results show ∆Gbind (kcal/mol) in each complex, namely CP6-1J3J (-28.24), WRA-1J3K (-36.62), and CP6-1J3k (-24.23). Information on this research was expected to provide molecular insight into pyrimethamine as an antimalaria inhibitor.
Co-Authors Abdjan, Muhammad Ikhlas Alfa Akustia Widati Alfian, Fariz Rizky Alsya Firdausi Nuzula Aminy, Aisyah Ana Firdausyah Andika Pramudya Wardana Andika Pramudya Wardana Anik Fathur Rohmah Aning Purwaningsih Anjar Tri Wibowo Antonius Budi Prasetyo Ardi Kurniawan Arga Wal Yudha Arif Yachya Baharin, Siti Nor Atika Boon Chin Tan Choirotul Isma Citra Putri Pramitha Dannis Yuda Kusuma Dannis Yuda Kusuma Djarot Sugiarso Djarot Sugiarso Fatmawati Fatmawati Haq, Kautsar Ul Hariyanto, Geraldo Figo Hartati Hartati Herdianto, Muhammad Hendra Hery Suwito Imam Siswanto Ira Nailas Sa'adah Khoso, Mir Hasan Kusuma, Dannis Yuda Kusuma, Dannis Yuda Laura Navika Yamani Marisa Nur Sahadatin Mochamad Zakki Fahmi Nanik Siti Aminah Ni Nyoman Puspaningsih, Ni Nyoman Nindi Novia Erin Nur Chamidah Qonitah Labibah R. Djarot Sugiarso Rafika Lailiyatul Kurnia Sari Rafika Lailiyatul Kurnia Sari Rico Ramadhan, Rico Rimuljo Hendradi Riska Surya Ningrum Rusdipoetra, R. Aryabraga S. Sugiharto Siregar, Naufal Ramadhan Al Akhwal Sugiharto Suhaili, Suhaili Syarifah Asyura, Syarifah Takaya, Yoshiaki Tio Christiawan Bramayudha Wardana, Andika Pramudya Wijayanti, Ely Tri Wulandari, Nuryuliana Yaung Kwee Yohanes Kartjito Putro Yosephine Sri Wulan Manuhara Yoshiaki Takaya Yoshiaki Takaya