Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol
Pyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set. The computational study was done involving IR, UV–visible, H NMR and other parameters like, AIM theory (Atoms in molecules) for e...
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| Format: | Article |
| Language: | English |
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Elsevier
2023-01-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623000024 |
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| author | M. Amin Mir Farah Manzer Manhas Kim Andrews Syed M Hasnain Abid Iqbal Shama Sehar Adnan Younis |
| author_facet | M. Amin Mir Farah Manzer Manhas Kim Andrews Syed M Hasnain Abid Iqbal Shama Sehar Adnan Younis |
| author_sort | M. Amin Mir |
| collection | DOAJ |
| description | Pyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set. The computational study was done involving IR, UV–visible, H NMR and other parameters like, AIM theory (Atoms in molecules) for ellipticity, isosurface projection analysis, and binding energies, which run parallel to experimental values. The crystal intermolecular interactions were studied by Hirshfeld surface analysis, and donor and acceptor interactions were studied by NBO analysis. By Pyrogallol was also studied for Fukui function analysis and Molecular Electrostatic Potential (MEP) and for the nucleophilic and electrophilic sites of interactions. As per the results of energy difference in frontier molecular orbitals as calculated viz, HOMO and LUMO clearly shows Pyrogallol is stable molecule. The electrophilicity index, and molecular docking studies show that Pyrogallol is biologically important and can interact with different proteins with binding energy of 7.405 and 5.718 kcal/mol. The biomolecular stability involves molecular dynamic simulation. The drug-likeness studies have shown that Pyrogallol as an antibiotic shows close relationship with Ascorbic Acid, Gallic acid, Ellagic acid, Hexahydroxy, diphenic acid |
| first_indexed | 2024-03-13T04:13:26Z |
| format | Article |
| id | doaj.art-51a72c123c2e4319acab6724991e7a69 |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-13T04:13:26Z |
| publishDate | 2023-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-51a72c123c2e4319acab6724991e7a692023-06-21T06:51:53ZengElsevierResults in Chemistry2211-71562023-01-015100763Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: PyrogallolM. Amin Mir0Farah Manzer Manhas1Kim Andrews2Syed M Hasnain3Abid Iqbal4Shama Sehar5Adnan Younis6Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, Al-Khobar, Saudi Arabia; Corresponding author.Department of Chemistry, Shoolini University, Solan, Himachal Pradesh, IndiaDepartment of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, Al-Khobar, Saudi ArabiaDepartment of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, Al-Khobar, Saudi ArabiaDepartment of Electrical Engineering, University of Engineering and Technology, Peshawar, PakistanCollege of Science, University of Bahrain, Sakhir, BahrainDepartment of Physics, College of Science, University of Bahrain, BahrainPyrogallol (1, 2, 3-trihydroxybenzene) was studied by computational study analysis using density functional theory (DFT), B3LYP method using 6-311++G (d, p) as basis set. The computational study was done involving IR, UV–visible, H NMR and other parameters like, AIM theory (Atoms in molecules) for ellipticity, isosurface projection analysis, and binding energies, which run parallel to experimental values. The crystal intermolecular interactions were studied by Hirshfeld surface analysis, and donor and acceptor interactions were studied by NBO analysis. By Pyrogallol was also studied for Fukui function analysis and Molecular Electrostatic Potential (MEP) and for the nucleophilic and electrophilic sites of interactions. As per the results of energy difference in frontier molecular orbitals as calculated viz, HOMO and LUMO clearly shows Pyrogallol is stable molecule. The electrophilicity index, and molecular docking studies show that Pyrogallol is biologically important and can interact with different proteins with binding energy of 7.405 and 5.718 kcal/mol. The biomolecular stability involves molecular dynamic simulation. The drug-likeness studies have shown that Pyrogallol as an antibiotic shows close relationship with Ascorbic Acid, Gallic acid, Ellagic acid, Hexahydroxy, diphenic acidhttp://www.sciencedirect.com/science/article/pii/S2211715623000024Hirshfeld surface analysisMolecular Electrostatic PotentialDrug-likenessBinding energy |
| spellingShingle | M. Amin Mir Farah Manzer Manhas Kim Andrews Syed M Hasnain Abid Iqbal Shama Sehar Adnan Younis Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol Results in Chemistry Hirshfeld surface analysis Molecular Electrostatic Potential Drug-likeness Binding energy |
| title | Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol |
| title_full | Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol |
| title_fullStr | Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol |
| title_full_unstemmed | Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol |
| title_short | Molecular dynamic, Hirshfeld surface, molecular docking and drug likeness studies of a potent anti-oxidant, anti-malaria and anti-Inflammatory medicine: Pyrogallol |
| title_sort | molecular dynamic hirshfeld surface molecular docking and drug likeness studies of a potent anti oxidant anti malaria and anti inflammatory medicine pyrogallol |
| topic | Hirshfeld surface analysis Molecular Electrostatic Potential Drug-likeness Binding energy |
| url | http://www.sciencedirect.com/science/article/pii/S2211715623000024 |
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