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Journal : Journal of Global Pharma Technology

Pharmacophore Screening and Molecular Docking of Andrographolide and Its Derivatives on Plasmepsin as Antimalarial Drug Sandra Megantara
Journal of Global Pharma Technology Volume 12 Issue 08
Publisher : Journal of Global Pharma Technology

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Abstract

The study was conducted to find out andrographolide and its derivatives which could interact with plasmepsin, an aspartic protease enzyme that usually used as target for antimalaria. The study began with pharmacophore modeling using LigandScout software. Pharmacophores were searched for plasmepsin I, II, and IV, with pdb codes were 3QS1, 1SME, and 1LS5 respectively. Pharmacophores were generated using structure-based and ligand-based pharmacophore methods and retrospective validation was used to validate them. Pharmacophore screening was carried out for andrographolide and its derivatives, then for the hit compounds, continued by molecular docking using AutoDock Vina module in LigandScout software. Pharmacophores for plasmepsin I, II, and IV consist of hydrogen bond donors, hydrogen bond acceptors and hydrophobic interactions, with the best validated AUC values for each model were 0.73, 1.00, and 1.00 respectively. Andrographolide derivatives (AND10 and AND15) had high fit scores for plasmepsin I, II, and IV pharmacophore. The results of molecular docking showed that andrographolide and its derivatives (AND10 and AND15) interacted well with the plasmepsin by binding to important aspartic amino acid residues in the active site. From the binding affinity, AND15 was the best compound interacted with plasmepsin I, II, and IV with ∆G values were 1, 2, and 3 kcal/mol respectively. Andrographolide derivative (AND15) was the best compound interacted with plasmepsin, so it was potential to be developed into new antimalarial drug.
Co-Authors Ade Zuhrotun Adira Rahmawaty Aeni, Wida Nur Alifia Syifa Pebriani Annisa Ayu Ningtyas Carolina Sitepu ARNANDA, QUINZHEILLA PUTRI ASRI SAVITRI Atusholihah, Annisa Auliya AS, Nisa Nurul Baihaqi, Achmad Al Batari A. Larasati Bawono, Lidya Cahyo Dede Jihan Oktaviani Dede Jihan Oktaviani Dhania Novitasari Diah Siti Fatimah DIAH SITI FATIMAH Eli Halimah, Eli Ella Fazila Elsa Noor Hapitria Ester Uli Elisabeth Simanjuntak Fadhilah, Ersa FAJRA DINDA CRENDHUTY Fatharan, Rahma Haniyyah FATIMAH, DIAH SITI Fauzia Rahma Cahyani Fauziyyah, Ganis Fitria Febrina Amelia Saputri Febrina Amelia Saputri, Febrina Amelia Filza Yulina Ade Ganendra Akbar Hadiyanto Gin Gin Ginanjar, Gin Gin Gofarana Wilar Gracia Anastasya Hanna Goeanawan HARTONO, ADI Holis Abdul Holik, Holis Abdul Hutabarat, Rismauli Ruth Natasari Ida Musfiroh -, Ida Musfiroh Isman, Hasna Siti Munifah Iyan Sopyan Jiranusornkul, Supat Jutti Levita Khairinisa, Miski Aghnia Maknun, Shofiyah Durin Maryam Hasymia Ishmatullah Mochamad Rizal Muchtaridi Muchtaridi Muhammad Afif Muhammad Ikhsan Muhammad Syahid Abdillah Mutakin Mutakin Nabila Alivia Yasmin NADIATUL KHAIRA. Y Nasrul Wathoni Nisa Safitri Norisca Aliza Putriana Nova Sylviana Nurdiani Adiningsih Nurdiani Adiningsih OKTAVIANI, DEDE JIHAN Prayoga, Randy Rassi Quinzheilla Putri Arnanda Quinzheilla Putri Arnanda RAMADHAN, SAQILA ALIFA Rania Talinta L Ray, Hamidie Ronald Daniel Rejeki, Purwo Sri Ridwan, Hanna Salwa Rina Wijayanti Rini Hendriani Ronny Lesmana Rusdin, Agus Sabila, Rusydina Salim, Prayoga Drajat Pangestu Salsabilla, Bunga Indra Saqila Alifa Ramadhan Saqila Alifa Ramadhan Shella - Widiyastuti Shella Widiyastuti Shella Widiyastuti Shinta Lestari SHINTA LESTARI Shinta Lestari, Shinta Silvia, Nurfianti Siska Sari Marvita Sitti Faza Karima Slamet Ibrahim - SOLEH SOLEH SOLEH Sri Adi Sumiwi Sri Indrayani Suhandi, Cecep Suhendi, Cece Susianti Susianti Trie Oktaviani Unang Supratman Vita Murniati Tarawan Widiyastuti, Shella Yasmiwar Susilawati Yogiyanto Yogiyanto Yuni Susanti Pratiwi