Nur Sofiatul Aini, Arif Nur Muhammad Ansori, Mochammad Aqilah Herdiansyah, Viol Dhea Kharisma, Muhammad Hermawan Widyananda, Ahmad Affan Ali Murtadlo, Dora Dayu Rahma Turista, Teguh Hari Sucipto, Sukma Sahadewa, Fara Disa Durry, Vikash Jakhmola, Maksim Rebezov, Valery P. Kartashev, Kadek Rachmawati, Putu Angga Wiradana, T. Karpagam, Hery Purnobasuki
Background: Plasmodium falciparum is a malaria-causing unicellular parasite with strain 3D7 (Pf3D7) being the most lethal. Currently, antimalarial resistance has been reported which necessitates the development of novel antimalarial drugs to combat the spread of malaria. Garcinia atroviridis Griff. ex T. Anders contains phytochemical compounds that are useful for various activities, including targeting Pf3D7 proteins. This study explored novel antimalarial drugs from G. atroviridis against several target proteins of Pf3D7 in silico. Methods: Phytocompounds from G. atroviridis were selected as ligands. After retrieval from the Protein Data Bank, the protein sequence was screened using BLASTp NCBI. Molecular docking analysis was performed on PyRx to compute binding affinity and identify the chemical interactions involved. The stability of the ligand-protein complex was evaluated using dynamic molecular approaches. Results: Our findings showed that quercetin has a high binding affinity with apicoplast DNA polymerase (−8.3 kcal/mol), glutamyl-tRNA synthetase (−7.5 kcal/mol), and plasmepsin X (−7.8 kcal/mol). Kaempferol had a high binding affinity for the cytochrome c2 domain-swapped dimer (−8.4 kcal/mol). Conclusion: Collectively, quercetin and kaempferol are potential antimalarial candidates which warrant further investigation using in vitro and in vivo designs. © 2024 The Authors.
Department of Biology, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Postgraduate School, Universitas Airlangga, Surabaya, Indonesia; Division of Research and Development, Jalan Tengah, Surabaya, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Virtual Research Center for Bioinformatics and Biotechnology, Surabaya, Indonesia; Doctoral Program in Mathematics and Natural Sciences, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Brawijaya, Malang, Indonesia; Biology Education Department, Faculty of Teacher Training and Education, Mulawarman University, Samarinda, Indonesia; Dengue Study Group, Institute of Tropical Diseases, Universitas Airlangga, Surabaya, Indonesia; Faculty of Medicine, Universitas Wijaya Kusuma Surabaya, Surabaya, Indonesia; Faculty of Medicine, Universitas Pembangunan Nasional “Veteran” Jawa Timur, Surabaya, Indonesia; Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, Moscow, Russian Federation; Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, Russian Federation; Department of Scientific Research, Russian State Social University (RSSU), Moscow, Russian Federation; Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia; Research Group of Biological Health, Study Program of Biology, Faculty of Health and Science, Universitas Dhyana Pura, Bali, Indonesia; Department of Biochemistry, Shrimati Indira Gandhi College, Trichy, India