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Journal : Journal of Islamic Pharmacy

Molecular Docking of Hygrophila auriculata (Schum.) Heine Compounds Targeting PBP2 Protein in Neisseria gonorrhoeae Salmasfattah, Novyananda; Prayogi, Syaiful; Prasetyawan, Fendy
Journal of Islamic Pharmacy Vol 10, No 1 (2025): J. Islamic Pharm.
Publisher : Universitas Islam Negeri Maulana Malik Ibrahim Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18860/jip.v10i1.31740

Abstract

Antibiotic resistance in gonorrhoea cases and patients is detrimental. Amidst the rising cases of gonorrhoea caused by Neisseria gonorrhoeae, Hygrophila auriculata (Schum.) Heine has activity as an antibiotic for the disease. The penicillin-binding protein 2 (PBP2) is a transpeptidase that catalyses the formation of cross-bridges on bacterial cell wall peptidoglycan, which will be the target of this plant. The purpose of molecular docking study is to see the binding affinity, compounds in Hygrophila auriculata (Schum.) Heine and ceftriaxone which is used as a comparison drug, will be targeted at PBP protein. Discovery studio visualizer v21.1.0.20298 was used for PBP2 protein preparation and visualisation. DoG Site Scorer was used to predict ligand binding sites on PBP2 proteins. PyRx 0.8 was used for virtual screening, validating of the docking method, and ligand preparation. Compounds in Hygrophila auriculata (Schum.) Heine as ligands were derived from MPDB 2.0 and the following PubChem codes; apigenin CID 5280443, luteolin CID 5280445, allagic acid CID 5281855, gallic acid CID 370, quercetin CID 5280343, lupeol CID 259846, lupenone CID 92158, betulin CID 72326, stigmasterol CID 5280794, and comparator drug ceftriaxone CID 447043. The binding affinity of ellagic acid -9,8 from Hygrophila auriculata (Schum.) Heine was lower than ceftriaxone -9,4 on the target PBP2 protein. Some of the amino acid residues that appear in protein-ligand docking include: ALA A:310, THR A:500 and 347, LYS A:313, and SER A:362. These amino acid residues owned by the PBP2 protein serve as the bonding bridge. Ellagic acid, the compound has potential as an antibiotic in gonorrhoea. Further testing and studies are needed to strengthen the evidence of the findings in this study
Co-Authors Abd Rofiq Achmad Wahdi Adiyansyah Lukman Hakim Akhmal Muslikh, Faisal Akhmal, Faisal Alshol, Mohammad Firdaus Althaf Rajahala B Sinun Alves, Silvina Sandra X. Amanda, Cornelia Ana Amalia Anak Agung Indah Krisnadewi Anis Akhwan Dhafin Anis Akhwan Dhafin Anis Akwan Dhafin Anita Dwi Setyarini Apriliyani, Fitria Ardianto, Nanda Arifani Siswidiasari arikha ayu susilowati Arista Wahyu Ningsih Arsiaty Sumule Ary Kristijono Asrizal Azis Astutik, Widhi Ayu Angger Putri M. Soleh Azis, Asrizal Baarik Lana Fadli Bandhi Prasetya Nugroho Besan, Ema Jayanti Besan, Emma Jayanti Candra Arifin, Candra Chadra Arifin Chandra Arifin Charliandri Saputra Wahab Dafin, Anis Akhwan Dahbul, Nura Ali Dameria, Gempita Hutami Datin An Nisa Sukmawati Deo Rudita Febrian Waly Dewi Retno Puspitosari Dian Permatasari, Yunita Dyah Aryantini, Dyah Edda, Ilda Rambu Eka Hayati Rhomah Eka Nur Fatmawati Elfred Rinaldo Kasimo, Elfred Rinaldo Elsa Mahardika Dhafin Elsa Mahardika Putri Elsa Mahardika Putri Elsa Mahardika Putri Ema Tri Wulan Emma Jayanti Besan Erawati, Dyah Anisa Indri Evi Kurniawati, Evi Evi Nurul Hidayati Faisal Akhmal Muslihk Faisal Akhmal Muslikh Faisal Akhmal Muslikh Faisal Akhmal Muslikh Febriana, Laela Fita Sari Fita Sari, Fita Fitrani Khansa Fitriani, Evi Tunjung Freitas, Maria Do Carmo Da Costa Gunawan Pamudji Widodo Hakim, Adiyansyah Lukman Hamzah, Hasyrul Haris Agung Hasriyani Hasriyani Hasriyani, Hasriyani Herman Hilmi, Mochammad Hanif Ibrahim Fadlannul Haq Ibrahim Irsyadul Ibad Ibrahim Iskandar Alfaris Ika Purwidyaningrum Ilhawa Zahra Imran, Arlan K Indrayanti, Dian Iramadona, Putri Ayu Isma Oktadiana Ivan Junius Mesak Juan Vega Mahardhika Juwita, Syntia Tanu Kadir, Mujtahid Bin Abd Kadir, Mujtahid Bin And Karingga, Devangga Darma Kholis, Muhammad Akbar Nur Khumaeni, Eko Hidayaturrohman Khumaini, Eko Hidayaturrohman Koernia, Lilik Wahidah Kristjono, Ary Laili, Nur Fahma Leny Witaning Kusumati Lily Aina Lusiana Aprillia M. Wahyu Ariawan M. Yogi Riyantama Isjoni Ma'arif, Burhan Maharani Dwi Pratiwi Marhenta, Yogi Bhakti maswan daulay Ma’arif, Burhan Mebung, Konradus Klala Megasari, Elly Meri, Meri milda, ratna Mildawati, Ratna Mildwati, Ratna Muhammad Alviyan Shutiawan Muhammad Alviyan Shutiawan Muhammad Nurul Fadel Mujtahid Bin Abd Kadir Muslihk, Faisal Akhmal Muslikh, Faisal Nanda Ardianto Nanda Ardianto Neni Probosiwi Nimas Ayu Rahardini Nina Nur Jannah Nisa Azzahra Dentika Novyananda Salmasfattah Novyananda Salmasfattah Nur Fahma Laili Octavian Ashido Nababan Okky Intan Mawarni Okky Intan Mawarni okta, isma Oktadiana, Isma Permata, Agung Prasetyo Nugroho, Bandhi Prayoga Fery Yuniarto Prayogi, Syaiful Purnomo Puspitosari, Dewi Retno Putri, Elsa Mahardika Raharjo, Susilo Margining Ratna Mildawati Ratno Setyobudi Restyana, Anggi Rhomah, Eka Hayati Rika Wahyu Pujiastini Rochmad Krissanjaya Rofiq, Abd Rohmah, Eka Hayati Rosa Juwita Hesturini Sado, Yosep Mansen Salim Efendy Salmasfattah, Novyananda Salmasfattah, Novynanda savitri, Lisa Setyawan, Ferdinta Daniasta Shinta Mayasari Shinta Mayasari Shutiawan, Muhammad Alviyan Siti Nur Maulita Sugeng Rianto Sugeng Santoso Susilo Margining Raharjo Syntia Tanu Juwita Tri Wulan, Ema Tsamrotul Ilmi Wahab, Charliandari Saputra Widhi Astutik Widiyastuti, Asih Winartiana Winartiana, Winartiana Wisnu Haryo Widyoko Wulan, Ema Tri Yanti, Novirma Yogi Bhakti Marhenta Yosep Mosse Yuneka Sarisitiana Yuneka Saristiana Yuniarto, Prayoga Feri Yunita Dian Permatasari Zahra, Ilhawa Zenmas, Syendriva Zeptyan