Docking studies of antidepressants against single crystal structure of tryptophan 2, 3-dioxygenase using Molegro Virtual Docker software
Journal Title: Pakistan Journal of Pharmaceutical Sciences - Year 2014, Vol 27, Issue 5
Abstract
Tryptophan 2, 3-dioxygenase (TDO) a heme containing enzyme found in mammalian liver is responsible for tryptophan (Trp) catabolism. Trp is an essential amino acid that is degraded in to N-formylkynurenine by the action of TDO. The protein ligand interaction plays a significant role in structural based drug designing. The current study illustrates the binding of established antidepressants (ADs) against TDO enzyme using in-silico docking studies. For this purpose, Fluoxetine, Paroxetine, Sertraline, Fluvoxamine, Seproxetine, Citalopram, Moclobamide, Hyperforin and Amoxepine were selected. In-silico docking studies were carried out using Molegro Virtual Docker (MVD) software. Docking results show that all ADs fit well in the active site of TDO moreover Hyperforin and Paroxetine exhibited high docking scores of -152.484k cal/mol and -139.706k cal/mol, respectively. It is concluded that Hyperforin and Paroxetine are possible lead molecules because of their high docking scores as compared to other ADs examined. Therefore, these two ADs stand as potent inhibitors of TDO enzyme.
Authors and Affiliations
Shazia Dawood , Shamshad Zarina , Samina Bano
Keywords
Related Articles
- EP ID EP105369
- DOI -
- Views 91
- Downloads 0
Combined use of borneol or menthol with labrasol promotes penetration of baicalin through rabbit cornea in vitro
The permeability of most drugs through the eyes is very limited, so finding safe and effective penetration enhancers is of high importance in current ophthalmology research. In this paper, we use a new approach tha...
In vitro cytotoxic activity of Aesculus indica against breast adenocarcinoma cell line (MCF-7) and phytochemical analysis
Aesculus indica (Linn.) (Sapindaceae) is an ethanobotanically important plant specie traditionally used against rheumatism, skin and vein complaints. Cytotoxic potential of Aesculus indica crude leaf extract and its frac...
Role of Ki-67 in acromegalic patients with hyperprolactinemia: Retrospective analysis in 61 Chinese Patients
To evaluate the specific characteristics in acromegalic patients with hyperprolactinemia by analyzing the differences between patients with different Ki-67 values. Between 2002 and 2010, a set of data on 61 patient...
Effect of Carthamus tinctorius (Safflower) on fasting blood glucose and insulin levels in alloxan induced diabetic rabbits
Abstract: Diabetes mellitus is a major threat to present and future generations. The role of herbal medication has emerged as a safe alternative to currently available medication due to its decreased potential to p...
Analgesic activity of alkyl piperidine derivatives
Piperidine is the most significant scaffold which reveals therapeutic potential because of its conformationally flexible nature. During the course of present investigations synthetic quaternary salts of alkyl piper...