title: Synthesis, spectroscopic investigations (X-ray, NMR and TD-DFT), antimicrobial activity and molecular docking of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone.
abstract: The synthesis of 2,6-bis(hydroxy(phenyl)methyl)cyclohexanone 1 is described. The molecular structure of the title compound 1 was confirmed by NMR, FT-IR, MS, CHN microanalysis, and X-ray crystallography. The molecular structure was also investigated by a set of computational studies and found to be in good agreement with the experimental data obtained from the various spectrophotometric techniques. The antimicrobial activity and molecular docking of the synthesized compound was investigated.
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. ambarakat@ksu.edu.sa.|Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia, Alexandria 21321, Egypt. ambarakat@ksu.edu.sa.
authors.forename: Assem
authors.initials: A
authors.lastname: Barakat
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh 11451, Saudi Arabia. ghabbourh@yahoo.com.
authors.forename: Hazem A
authors.initials: HA
authors.lastname: Ghabbour
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia.
authors.forename: Abdullah Mohammed
authors.initials: AM
authors.lastname: Al-Majid
authors.affiliation: Department of Chemistry, Rabigh College of Science and Art, King Abdulaziz University, P. O. Box 344, Rabigh 21911, Saudi Arabia. saied1soliman@yahoo.com.|Department of Chemistry, Faculty of Science, Alexandria University, P. O. Box 426, Ibrahimia, Alexandria 21321, Egypt. saied1soliman@yahoo.com.
authors.forename: Saied M
authors.initials: SM
authors.lastname: Soliman
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. mohamedali.eg25@gmail.com.
authors.forename: M
authors.initials: M
authors.lastname: Ali
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. yahia@ksu.edu.sa.
authors.forename: Yahia Nasser
authors.initials: YN
authors.lastname: Mabkhot
authors.affiliation: Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh-11451, Saudi Arabia. mshaik@ksu.edu.sa.
authors.forename: Mohammed Rafi
authors.initials: MR
authors.lastname: Shaik
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P. O. Box 2457, Riyadh 11451, Saudi Arabia. hfun.c@ksu.edu.sa.|Crystallography Unit, School of Physics, Universiti Sains Malaysia, Penang 11800, Malaysia. hfun.c@ksu.edu.sa.
authors.forename: Hoong-Kun
authors.initials: HK
authors.lastname: Fun
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D000935:Antifungal Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D001419:Bacteria / Q000254:growth & development*; D001426:Bacterial Proteins / Q000737:chemistry*; D003512:Cyclohexanones / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D005656:Fungal Proteins / Q000737:chemistry*; D005658:Fungi / Q000254:growth & development*; D062105:Molecular Docking Simulation
chemical_list: D000900:Anti-Bacterial Agents; D000935:Antifungal Agents; D001426:Bacterial Proteins; D003512:Cyclohexanones; D005656:Fungal Proteins
keywords: Aldol product; DFT; TGA; X-ray; antimicrobial activity; cyclohexanone; molecular docking