title: Binding mode of dihydroquinazolinones with lysozyme and its antifungal activity against Aspergillus species.
abstract: Aspergillosis is one of the infectious fungal diseases affecting mainly the immunocompromised patients. The scarcity of the antifungal targets has identified the importance of N-myristoyl transferase (NMT) in the regulation of fungal pathway. The dihydroquinazolinone molecules were designed on the basis of fragments responsible for binding with the target enzyme. The aryl halide, 1(a-g), aryl boronic acid and potassium carbonate were heated together in water and dioxane mixture to yield new CC bond formation in dihydroquinazolinone. The bis(triphenylphosphine)palladium(II) dichloride was used as catalyst for the CC bond formation. The synthesized series were screened for their in vitro antifungal activity against Aspergillus niger and Aspergillus fumigatus. The binding interactions of the active compound with lysozyme were explored using multiple spectroscopic studies. Molecular docking study of dihydroquinazolinones with the enzyme revealed the information regarding various binding forces involved in the interaction.
authors.affiliation: Chemistry of Heterocycles & Natural Product Research Laboratory, Department of Chemistry, School of Advanced Sciences, VIT University, Vellore 632 014, Tamil Nadu, India.
authors.forename: K
authors.initials: K
authors.lastname: Hemalatha
authors.affiliation: Chemistry of Heterocycles & Natural Product Research Laboratory, Department of Chemistry, School of Advanced Sciences, VIT University, Vellore 632 014, Tamil Nadu, India. Electronic address: madhumitha.g@vit.ac.in.
authors.forename: G
authors.initials: G
authors.lastname: Madhumitha
authors.affiliation: Division of Bio-medical Sciences, School of Biosciences and Technology, VIT University, Vellore 632 014, Tamil Nadu, India.
authors.forename: Lokesh
authors.initials: L
authors.lastname: Ravi
authors.affiliation: Division of Bio-medical Sciences, School of Biosciences and Technology, VIT University, Vellore 632 014, Tamil Nadu, India.
authors.forename: V Gopiesh
authors.initials: VG
authors.lastname: Khanna
authors.affiliation: Department of Botany and Microbiology, Addiriyah Chair for Environmental Studies, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Naif Abdullah
authors.initials: NA
authors.lastname: Al-Dhabi
authors.affiliation: Department of Botany and Microbiology, Addiriyah Chair for Environmental Studies, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
authors.forename: Mariadhas Valan
authors.initials: MV
authors.lastname: Arasu
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology; D001232:Aspergillus fumigatus / Q000187:drug effects; D001234:Aspergillus niger / Q000187:drug effects; D001665:Binding Sites; D002384:Catalysis; D002942:Circular Dichroism; D008826:Microbial Sensitivity Tests; D062105:Molecular Docking Simulation; D009113:Muramidase / Q000737:chemistry / Q000378:metabolism*; D010165:Palladium / Q000737:chemistry; D011485:Protein Binding; D017434:Protein Structure, Tertiary; D052999:Quinazolinones / Q000737:chemistry / Q000378:metabolism* / Q000494:pharmacology; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet
chemical_list: D000935:Antifungal Agents; D052999:Quinazolinones; D010165:Palladium; D009113:Muramidase; C008756:palladium chloride
keywords: Antifungal activity; Aspergillosis; Dihydroquinazolinones; Lysozyme; N-myristoyl transferase; Spectroscopy