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All Journal HAYATI Journal of Biosciences Journal of Food and Pharmaceutical Science Jurnal Matematika & Sains Indonesian Journal of Tropical and Infectious Disease UNEJ e-Proceeding Jurnal Kimia Riset Indonesian Journal of Chemistry Jurnal Layanan Masyarakat (Journal of Public Service) Journal of Food and Pharmaceutical Sciences Bulletin of Chemical Reaction Engineering & Catalysis Journal of Bio-molecule Research And Engineering Andan Jejama: Indonesian Journal Of Community Engagement
Nanik Siti Aminah
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 Education Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience 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 Abdul Rohman Abdul Rohman Abdul Rohman Abdul Rohman Abdullah Abdulloh Abdulloh Abdulloh Alfa Akustia Widati Alfi Hudatul Karomah Alfian, Fariz Rizky Alfinda Novi Kristanti Alsya Firdausi Nuzula Alsya Firdausi Nuzula Ana Firdausyah Andika Pramudya Wardana Andika Pramudya Wardana Asefin Nurul Ikhtiarini Asma Asma Auliya Ilmiawati Azalea Rahma Septianti Baharin, Siti Nor Atika Budi Prasetyo, Antonius Choirotul Isma Citra Putri Pramitha Didik Prasetyoko Didik Prasetyoko Didik Prasetyoko Djoko Santosa Emilia L. Ghisalberti Euis Holisotan Hakim Euis Holisotasn Hakim Ganden Suprianto Giman Giman Haq, Kautsar Ul Hariyanto, Geraldo Figo Hery Suwito Imam Siswanto Irnawati Irnawati Irnawati Irnawati Khoso, Mir Hasan Khusnul Wardah Mukharomah Lia Dewi Juliawaty Mahmiah Maria Bintang Marisa Nur Sahadatin Marisa Nur Shahadatin Masatake Niwa Mochamad Zakki Fahmi Mohamad Rafi Mohamad Rafi Mohamad Rafi Mohamad Rafi Mudasir Mudasir Mudasir Mudasir Muhamad Insanu Mulyadi Tanjung Nita Citrasari NUrina Fitriani, NUrina Qonitah Labibah Rico Ramadhan, Rico Rimuljo Hendradi Rusdipoetra, R. Aryabraga Satya Candra Wibawa Sakti Sefni Reza Yolanda Septaningsih, Dewi Anggraini Setyaningsih, Widiastuti Siti Maryam Siti Maryam Sjamsul Arifin Achmad Sjamsul Arifin Achmad Suhaili, Suhaili Susilowati, Rina Priastini Syarifah Asyura, Syarifah Takaya, Yoshiaki Taufik Taufik Tio Christiawan Bramayudha Tokok Adiarto Triyono Triyono Triyono Triyono Utami Dyah Syafitri Wardana, Andika Pramudya Wega Trisunaryanti Wega Trisunaryanti Win Darmanto Yana Maolana Syah Yaung Kwee Yoshiaki Takaya Yoshiaki Takaya