title: Interaction mode of polycarbazole-titanium dioxide nanocomposite with DNA: Molecular docking simulation and in-vitro antimicrobial study.
abstract: A polycarbazole-titanium dioxide (PCz/TiO2-8) nanocomposite was synthesized for the first time by in-situ oxidative polymerization with APS as an oxidizing agent in the presence of TiO2 nanoparticles which was characterized by SEM, TEM, FT-IR, DTA and TGA techniques. The SEM and TEM results showed that PCz has polymerized on the surface of the TiO2. The results confirmed the incorporation of TiO2 in PCz indicating the formation of nanocomposite due to strong interaction between TiO2 and PCz matrix affecting the properties as compared to pristine PCz. The PCz/TiO2-8 nanocomposite was tested for antimicrobial activity and found to exhibit activity against gram negative and gram positive strains at micromolar concentrations. The four types of 3D molecular field descriptors or field points as extrema of electrostatic, steric, and hydrophobic fields were explained. These field points were used to define the properties necessary for a molecule to bind in a characteristic way into a specified active site. A molecular docking simulation was used to predict the modes of interactions of the drugs (PCz and PCz/TiO2-8) with DNA. The molecular docking conclusion indicated that the modes of interactions between two (PCz and PCz/TiO2-8) and DNA helix can be regarded as minor groove binder. The K value (3.55 × 10(4) M(-1) and 2.13 × 10(5) M(-1)) obtained from fluorescence data are indicative of binding of PCz and PCz/TiO2-8 with DNA helix.
authors.affiliation: Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Noor E
authors.initials: NE
authors.lastname: Iram
authors.affiliation: Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Mohd Shoeb
authors.initials: MS
authors.lastname: Khan
authors.affiliation: Department of Chemistry, Faculty of Science, Aligarh Muslim University, Aligarh 202002, India.
authors.forename: Reshma
authors.initials: R
authors.lastname: Jolly
authors.affiliation: College of Medicine-Aldawadmi, Shaqra University, Kingdom of Saudi Arabia.
authors.forename: Mohammad
authors.initials: M
authors.lastname: Arshad
authors.affiliation: Division of Bioscience, Dongguk University, Gyeongju 780-714, Republic of Korea.
authors.forename: Mahboob
authors.initials: M
authors.lastname: Alam
authors.affiliation: Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002 UP, India.
authors.forename: Parvez
authors.initials: P
authors.lastname: Alam
authors.affiliation: Interdisciplinary Biotechnology Unit, Aligarh Muslim University, Aligarh 202002 UP, India.
authors.forename: Rizwan Hasan
authors.initials: RH
authors.lastname: Khan
authors.affiliation: Chemistry Section, Women's College, Aligarh Muslim University, Aligarh 202002 UP, India. Electronic address: farhafirdauschem@gmail.com.
authors.forename: Farha
authors.initials: F
authors.lastname: Firdaus
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology; D001665:Binding Sites; D002227:Carbazoles / Q000737:chemistry; D002942:Circular Dichroism; D004247:DNA / Q000737:chemistry* / Q000378:metabolism; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D057927:Hydrophobic and Hydrophilic Interactions; D053768:Metal Nanoparticles / Q000737:chemistry*; D062105:Molecular Docking Simulation; D009690:Nucleic Acid Conformation; D011108:Polymers / Q000737:chemistry*; D013050:Spectrometry, Fluorescence; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity; D013818:Thermogravimetry; D014025:Titanium / Q000737:chemistry
chemical_list: D000890:Anti-Infective Agents; D002227:Carbazoles; D011108:Polymers; C041514:carbazole; C009495:titanium dioxide; D004247:DNA; D014025:Titanium
keywords: Antibacterial activity; Conductivity; Molecular docking; Morphology