Docking of 3,5-diphenyl- pyrazoline with monoamine oxidase A receptor and In-Silico structural property calculation
Abstract
Depression is one of the widely spread disorder in current population and is increasing exponentially. Now age group is not a mandatory clause for depression as children today are also affected. Inhibition of monoamine oxidase A (MAO A) isoform was reported for treating depression by elevating mood. Hydrazines have been also reported for their antidepressant action by inhibiting the monoamine oxidase. In this current study we have chosen 3,5-diphenyl-pyrazoline as ligand molecule which actually mimics the structure of cyclic hydarazine and was supposed to bind with MAO A receptor and inhibit it. Autodock software was used and standard protocol of docking was carried out by selecting grid of X:Y:Z (60:60:60). Other insilico properties were calculated using Molinspiration online property calculator, Protox II for structural property calculation and acute oral toxicity determination respectively. Results revealed though the ligand molecule was safe but not solely effective for MAO inhibition. Derivatization in the molecule is must increasing its biological potential.
Keywords: Depression, Docking, pyrazoline, Insilico toxicity determination
DOI
https://doi.org/10.22270/jddt.v9i3-s.2751References
An article of depression by SANE: www.sane.org.uk.
Karthikeyan MS. Synthesis, analgesic, anti-inflammatory and antimicrobial studies of 2,4-dichloro-5-fluorophenyl containing thiazolotriazoles European Journal of Medicinal Chemistry. 2009; 44:827-833.
Mishra K, Jain SK, Singour PK, Synthesis and Biological Evaluation of pyrazole derivatives containing ethanone skeleton as Anti-inflammatory agents, Journal of Drug Delivery and Therapeutics. 2019; 9(3):40-47 http://dx.doi.org/10.22270/jddt.v9i3.2736
Chemsketch : http://www.acdlabs.com
Avogadro : http://avogadro.cc
Autodock v4.0 : http://autodock.scripps.edu
Molinspiration online property calculator : https://www.molinspiration.com
Banerjee P., Eckert O.A., Schrey A.K., Preissner R.: ProTox-II: a webserver for the prediction of toxicity of chemicals. Nucleic Acids Res (Web server issue 2018); NAR
Vanommeslaeghe, Kenno, et al. CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields, Journal of computational chemistry. 2010; 31(4):671-690.
Hussain Basha, S., and K. Naresh Kumar, Ligand and Structure based virtual screening studies to identify potent inhibitors against herpes virus targeting gB-gH-gL complex interface as a novel drug target, Open access sci rep, 2012; 1(12):566.
Rao, Chennu Maruthi Malya Prasada, et al., Molecular docking based screening of novel designed chalcone series of compounds for their anti-cancer activity targeting EGFR kinase domain, Bioinformation.2015; 11(7):322-327.
Published
Abstract Display: 637 
PDF Downloads: 695 How to Cite
Issue
Section
Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0). that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).
How to Cite
.