Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene) thiosemicarbazide
Joint Authors
Arshad, Nasimah
Shannar, Pervaiz Ali
Faruqi, Shahid Iqbal
Javeed, Aneela
Larik, Fayiz Ali
Abbasi, Waqar Ahmad
Florked, Ulrich
Said, Amir
Source
Journal of Saudi Chemical Society
Issue
Vol. 22, Issue 8 (31 Dec. 2018), pp.1003-1013, 11 p.
Publisher
Publication Date
2018-12-31
Country of Publication
Saudi Arabia
No. of Pages
11
Main Subjects
Abstract EN
Compound 3 {(E)-1-(2-fluorobenzylidene)thiosemicarbazide} – a new Schiff base of thiosemicarbazide has been synthesized, characterized and reported for crystal structure.
Planer side chain in the crystal structure was observed co-planer with aromatic ring plane and molecules were connected into centrosymmetric dimmers via intermolecular hydrogen bonding.
DFT geometry optimization and the relevant quantum parameters indicated unstable and reactive nature of compound 3.
Experimental and theoretical findings for DNA binding by UV–visible, cyclic voltammetry and molecular docking studies showed consistency in kinetic (Kb) and thermodynamic (ΔG) parameters and that compound 3 significantly interacted with DNA via intercalation.
Viscometric analysis further comprehended intercalation as possible binding mode of the compound with DNA and non-denaturing of DNA in the presence of 10% aqueous DMSO.
Docked parameters further assured the drug like characteristics of the investigated compound as fit in Lipinski’s criteria.
Dose dependant cytotoxic activity of compound 3 against human Huh-7 cell line indicated its anti-cancer potential at 100 µg/ml concentration.
American Psychological Association (APA)
Arshad, Nasimah& Shannar, Pervaiz Ali& Said, Amir& Faruqi, Shahid Iqbal& Javeed, Aneela& Larik, Fayiz Ali…[et al.]. 2018. Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene) thiosemicarbazide. Journal of Saudi Chemical Society،Vol. 22, no. 8, pp.1003-1013.
https://search.emarefa.net/detail/BIM-896625
Modern Language Association (MLA)
Arshad, Nasimah…[et al.]. Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene) thiosemicarbazide. Journal of Saudi Chemical Society Vol. 22, no. 8 (Dec. 2018), pp.1003-1013.
https://search.emarefa.net/detail/BIM-896625
American Medical Association (AMA)
Arshad, Nasimah& Shannar, Pervaiz Ali& Said, Amir& Faruqi, Shahid Iqbal& Javeed, Aneela& Larik, Fayiz Ali…[et al.]. Structure elucidation, DNA binding, DFT, molecular docking and cytotoxic activity studies on novel single crystal (E)-1-(2-fluorobenzylidene) thiosemicarbazide. Journal of Saudi Chemical Society. 2018. Vol. 22, no. 8, pp.1003-1013.
https://search.emarefa.net/detail/BIM-896625
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 1012-1013
Record ID
BIM-896625