In-Silico Study on Anti-bacteria and Anti-fungal Activities of 3,4-Dihydropyrimidin-2(1 H )-One Urea Derivatives
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ORIGINAL ARTICLE
In‑Silico Study on Anti‑bacteria and Anti‑fungal Activities of 3,4‑Dihydropyrimidin‑2(1H)‑One Urea Derivatives Abel Kolawole Oyebamiji1,2 · Banjo Semire2 Received: 1 August 2020 / Accepted: 4 November 2020 © The Tunisian Chemical Society and Springer Nature Switzerland AG 2020
Abstract The menace caused by fungi amidst human being and in the world at large is colossal. Their increasing rate of causing havoc has drawn the attention of scientist to developing efficient drug-molecules in order to cure these diseases. In this work, sixteen molecular compounds were studied with aim of investigating the non-bonding interaction between the studied compounds and the receptors using the following software Spartan 14 (optimization), Pymol (for treating downloaded protein), Autodock Tool (for locating binding site in the downloaded protein and for converting ligand and receptor to.pdbqt format from.pdb format), Auto dock vina (for docking calculation) and discovery studio (for viewing the non-bonding interaction between the docked complexes) so as to observe anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one urea derivatives. The calculated parameters such as EHOMO energy, ELUMO energy, Dipole moment, log P, HBD and HBA which described anti-e-coli and anti-1,4α-demethylase properties of 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives were observed. This showed that all the studied compounds have potential anti-e-coli and anti-1,4α-demethylase activities. Also, the calculated binding affinity showed that compound 4 and 3 possess better ability to inhibit e-coli and 1,4α-demethylase better than other studied compounds. More so, ADMET properties of five selected compounds were determined and it was observed that the ADMET properties obtained for the selected compounds were similar to the ADMET properties of the standards used in this work. Keywords In-silico · Fungi · 3,4-dihydropyrimidin-2(1H)-one urea · DFT · Docking
1 Introduction The continuous design and development of drugs has reduced mortality and morbidity rate globally. Growing resistance by fungi and bacteria to drugs has led to incessant and increasing rate of death [1]. Many researchers have reported that several antibiotics are becoming ineffective and this has prompted scientists all over the world to searching out lasting solution via medicinal plant and synthesized compounds to combat this menace [2]. Therefore, the need to design and develop efficient anti-fungi and anti-bacterial drugs has drawn the attention of scientist over the years [3]. * Banjo Semire [email protected] 1
Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria
Computational Chemistry Research Laboratory, Department of Pure and Applied Chemistry, Ladoke Akintola University of Technology, P.M.B. 4000, Ogbomoso, Oyo State, Nigeria
2
Bacteria are numerous organisms which usually exist among human being [4–6]. They are composed of great area of prokaryotic microorganisms. They are very small i
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