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Journal : Walisongo Journal of Chemistry

MOLECULAR DOCKING OF ANTIBACTERIAL ACTIVITY OF HEXAHYDRO-1,2,3-TRIAZINE DERIVATIVES Tahya, Candra Yulius; Irawati, Wahyu; Karnelasatri, Karnelasatri
Walisongo Journal of Chemistry Vol. 8 No. 2 (2025): Walisongo Journal of Chemistry
Publisher : Department of Chemistry Faculty of Science and Technology UIN Walisongo

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21580/wjc.v8i2.26159

Abstract

Hexahydro-1,3,5-triazine and its derivatives have piqued the interest of numerous researchers due to its strong biological characteristics, which include antibacterial, antimalarial, fungicidal, antiviral, anticancer, antimicrobial, antiamoebic, anti-inflammatory, and antitubercular effects. The antibacterial activity test in this work was performed using molecular docking on 16 hexahydro-1,3,5-triazine derivative compounds and three drug molecule controls that were selected from the PDB database and targeted Penicillin binding protein 2A (PDB ID: 1VQQ). For docking, Pyrx v.1.1's AutodockVina integration was utilized. Docking utilizing the targeted docking strategy was performed using a specific gridbox that was chosen based on the location of significant amino acids and pharmacological controls. The drug potential of a chemical under test is described by the Pa (Probability to be Active) value. The results of the Pa value analysis showed that several hexahydro-1,3,5-triazine derivative compounds had a higher/better average Pa value compared to the control drugs Ceftaroline and Ceftobiprole. Based on the Lipinski rule of five, the analysis's findings indicated that six out of the sixteen test compounds had good drug-likeness features; however, according to Pfizer, every compound possessed these qualities. Nearly all of the drugs exhibited good pharmacokinetics, according to the ADMET study. According to molecular docking results, 13 out of 16 synthesized compounds generally exhibit a high affinity for the PBP2a target protein. Furthermore, four compounds had a higher affinity than the ceftobiprole drug control when compared to the three drug controls. Synthetic compounds, particularly compounds 7, 16, 15, and 1, have the potential to be used as antibacterial therapies, according to the results of QSAR, ADMET, and docking research.
Co-Authors . PATRICIA Aaron Hasthosaputro ABYATAR HUGO BASKORO Alvionita Thana Alya Leonita Lamonta Ambarita, Polin P. Ambarita, Polin Parulian Andara Frida Sheilaliany Daely Angelica, Apriliana Anggun Anggun Aninditya Sri Nugraheni Argoby Simanullang Argorby Simanullang Artha, David Dharmawan Ashiong P Munthe Ashiong Parheheon Munthe Ayustin, Yohana Delvia Bellen Mouretta Bermuli, Jessica Elfani Bora, Merliana Ina Cantika Dela Kurnia Zendrato Charles Immanuel Chelvieana A. Christanti Christeven Mevotema Christian, Grace Purnamasari Christian, Salomo Clement Khrisman Laia Clement Khrisman Laia Daely, Andara Frida Sheilaliany Damai Yanti Manalu David L Gultom Debora V. Widyanti Delfania Apang Madao Deokward F. Ruga Desi L. Sihombing Destya Waty Silalahi, Destya Waty Dipakalyano Dipakalyano Dipakalyano, Dipakalyano Djoko Prasetyo Dominica Feni Valentina Dr. Adolf J.N. Parhusip Dwany, Naomi Dwi N. Susilowati Egilia Lucky Elisabeth Tita Ellen Nur Endah Pangesti Elysabeth Simatupang Eunike Bunga Marvella Eunike Bunga Marvella Eunike Bunga Marvella Fernando Christofer Fernando Christofer Fernando Corneles Moniharapon Fiska Ivana Pratami Putri Tokede Floreta D. Icasari Frichilya Intan Lawa Padang Gaol, Riris Lumban Geoffrey Darrien Fideli Georgine Gladis Paula Sulardi Gim Mi Kyong Giri, Mutiara Yaemeliza Venderry Grace Charity Mary Cartir Greisnaningsi Greisnaningsi Harefa, Dellania Yvonne HARI HARTIKO Helen Melenia Sianipar Herna Siahaan Hernawati Siahaan Hutauruk, Kristian I Made Samudra Imanuel Adhitya Wulanata, Imanuel Adhitya Intan Cidarbulan Matita Iren Asima Situmorang Jennie Agatherania Listira JOEDORO SOEDARSONO Josephine Elsa Diani Putranto Karnelasatri, . Keisha Hillary Pangalila Kosi, Ice Frans Krisdarwindah Mardiana Kristin Armis Pasaribu Laia , Clement Khrisman Laia, Clement Khrisman Laoli, Beta Mualiman Lastiar R. Sitompul Lastiar Roselyna Sitompul, Lastiar Roselyna Legesang, Eddowardho Otniel Lucia Kusumawati Lusiana Haris Maha, Paldevina Br Maharaja, Dwi P. Malau, Robeka Risky Manalu, Damai Y. Manalu, Damai Yanti Marcellie, Jessica Margaretha, Cecilia Marvella, Eunike Bunga Melany Djami Meyners, Geraldy John Mia Parhusip Muhamad Ananda Munthe, Ashiong P. Munthe, Sri Wahyu Ningsih Naomi Dwany Nexson Parhusip, Adolf Jan Nicolas Tunggul Adhigandewa Nida Sopiah Nida Sopiah Nida Sopiah Nommensen Pangihutan Ompusunggu Nommensen Pangihutan Ompusunggu Novera, Rusliani S. Novera, Rusliani Sesy Orah, Eklesia Taysa Pahotkon Purba Pangaribuan, Medeliene Christine Patricia Patricia Pebrianti Pebrianti, Pebrianti Pingkan Imelda Wuisan Polin Parulian Ambarita Ponagadi, Merry Adisty Prasetyo, Djoko Purba, Friska Juliana Purwanti, Ester Ayu Sri PutrI, Nadya Aurelia Ratna Rahmawati, Sintia Y. Rahul Simon Situmeang Rani Nurlina Tifen Raudhatunnur Reinhard Pinontoan Resky Megawati Tammu Resti Nopriyanti Rido, Elisabeth M.T. Rimpan, Takashi Reymond Rosiva Betaria Purba Ruben Patrick Adhiwijaya Ruth Y. Purba Sabar Manampin Giawa Salomo Christian Selvi Esther Suwu, Selvi Esther Shaday, Vannesa El Sherina Juliana Sherina Juliana Siane Indriani, Siane Siane Indriyani Sianturi, Golda Santiur Silaban, Grace Niche Agnesa Silalahi, Ramses Silvana Putri Tarigan Simamora, Tanti Marsanda Sindy Friska Siringo-ringo, Sisilya Situmorang, Stefani Situmorang, Widya Srigika Natalia Boru Ginting Stephanus Jordan Jans Steven Anggawinata Sudarsono Siburian Sugata, Marcelia Suhartono, Andreas Valiant Sukri, Urbanus Susi Sulistia Susi Sulistia, Susi Tabitha Grace Larasati Tahya, Candra Tahya, Candra J. Tahya, Candra Yulius Tammu, Reisky Megawati Thesalonika Liony Pangemanan Tinambunan , Christine Febriandini Torreno, Jovan Nathanael Tri P. Priyatno Triwibowo Yuwono Valiant, Andreas Vania Austine Callista Timotius Vannesa El Shaday Ruth Advenita Viona Heryani Arla Waruwu, A'azokhi Waruwu, Aazokhi Wuisan, Pingkan Imelda Xaveria, Jessica Yadi Suryadi Yantra Wijaya YENNY SORAYA Yesica C. Rhenata Yohana Ayustin Yohanes Edi Gunanto Yolanda, Shelomita Feby Yovanka P.P Tumakaka Zebua, Satria Putri Aryani Zega, Yeni Angelina