Rahadian Zainul, Rismi Verawati, Agus Suprijono, Riso Sari Mandeli, Asri Peni Wulandari, Dony Novaliendry, Ritmaleni, Linda Rosalina, Muhammad Arya Ghifari, Amalia Putri Lubis, Viol Dhea Kharisma, Vikash Jakhmola, Maksim Rebezov, A.N.M. Ansori
This study explores the potential of Guaiacol, a green tea extract from Camellia sinensis, as a stimulant in renal tubular acidosis through in-silico investigation on the Carbanoic Anhydrase II enzyme. Utilizing comprehensive computational tools including PyMOL, PyRx, Protein Plus, and the Lipinski's Rule of Five, a detailed examination of the molecular structure and its interactions with the target enzyme was conducted. The results from Protein Plus revealed interactions between Guaiacol and Carbanoic Anhydrase II. Quantitative parameters were determined with Binding Affinity values of -5, -4.7, and -4.5, along with RMSD values of 0, 0.956, and 1.412. The Lipinski's Rule of Five was employed to evaluate the compound's drug-like properties, with the findings indicating a molecular weight of 124, one hydrogen bond donor, two hydrogen bond acceptors, a log P of 1.4, and a molar reactivity of 34.65. Overall, these findings suggest that Guaiacol holds promising therapeutic potential in the treatment of renal tubular acidosis. © 2023 Phcogj.Com.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Indonesia; DepartmentofPharmacy, SekolahTinggiIlmu FarmasiYayasanPharmasiSemarang, Indonesia; Environmental and Policy Researcher, Environmental Science Program Universitas Negeri Padang, Indonesia; Department of Biology, Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Indonesia; Electronic Department, Engineering Faculty, Universitas Negeri Padang, Padang, Indonesia; Laboratory of Medicinal Chemistry, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Universitas Gadjah Mada, Yogyakarta, Indonesia; Department of Makeup and Beauty, Faculty of Tourism and Hospitality, Universitas Negeri Padang, Indonesia; InformaticsEngineering, FacultyofComputer Sciences, UniversitasBrawijaya, Malang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics, CAMPBIOTICS, Universitas Negeri Padang, Indonesia; Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Generasi Biologi Indonesia Foundation, Gresik, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; 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
