In silico study of naphtha [1, 2-d] thiazol-2-amine with adenosine A2A receptor and its role in antagonism of haloperidol-induced motor impairments in mice

Luthra, Pratibha Mehta; Prakash, Amresh; Barodia, Sandeep Kumar; Kumari, Rita; Mishra, Chandra Bhushan; Kumar, J.B. Senthil

doi:10.1016/j.neulet.2009.07.085

Cited by 21 publications

(17 citation statements)

References 32 publications

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“…Kollman united atom charges were assigned to protein and PDBQT file was created. The 3-D affinity grid fields with grid map of 60 × 80 × 60 points were created using the auxiliary program AutoGrid 15,16 For evaluating binding energy in the docking step, Columbic electrostatic potential, vander waals interaction represented as a LennardJones12-6 dispersion/repulsion 12-10 term and hydrogen bonding represented as a directional 12-10 term were taken into account 17 . The resultant structure files were analyzed using PyMOL visualization programs.…”

Section: Molecular Dockingmentioning

confidence: 99%

Untitled

2016

IJPSR

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ABSTRACT:The computational modeling and high throughput screening techniques have been used to identify small molecules that specifically target functional surface sites of the androgen receptor in Prostate cancer. Pharmacophore modeling, Virtual screening, docking based analyses is used for development of new chemical entities. The purpose of the current work is to establish pharmacophore model for the FDA approved anti-androgen receptor drugs of prostate cancer by using the software Ligand Scout 3.1, The data sets for the anti-androgen compounds were downloaded in.sdf format from Pubchem database. The model consists of five hydrogen bond acceptors, and one hydrophobic moieties and one aromatic ring which are defined as essential feature for androgen receptor inhibitors. Then the derived pharmacophore model was compared with the Zinc database of available standard anticancer drugs, Virtual screening of ZINC chemical databases leads to identification of one hit, and this compound can be useful for the design of future targets and development of new drugs to cancer. The newly obtained compound is then docked with androgen receptor with the help of Autodock Vina 4.0.The result obtained from the present study suggests that the application of ligand based pharmacophore could assist in selection of potential leads for rational design of androgen receptor inhibitors in prostate cancer therapy.

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Section: Molecular Dockingmentioning

confidence: 99%

Untitled

2016

IJPSR

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“…A grid-point spacing of 0.375 Å (roughly a quarter of the length of a carbon-carbon single bond) and a distance-dependent function of the dielectric constant was used for the calculation of energetic map. Other parameters were defined accordingly to our previous report [30,31]. PASS method with Perl script was applied to calculate the center of mass (COM) of the active site [32].…”

Section: Molecular Dockingmentioning

confidence: 99%

Receptor Chemoprint Derived Pharmacophore Model for Development of CAIX Inhibitors

Islam¹

2014

J Carcinog Mutagen

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Background: Carbonic anhydrase IX (CAIX) is an attractive target for anticancer therapy because it is selectively overexpressed in tumor cells. Various CAs' inhibitors (sulfonamides/sulfaumates and coumarins) are reported as promising anti-cancer agents, showed appreciable affinity and selectivity. Novel chemical scaffolds with improved pharmacological properties are essential for the development of safe and potent CAIX inhibitors.

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“…Synthesis of thiazolotriazolopyrimidine compounds (23)(24)(25)(26)(27)(28)(29)(30)(31)(32)(33) has been carried out according to Scheme 1. Concisely, the reaction of substituted isothiocyanate, triethylamine, sulfur and malononitrile was carried at 0-5°C for 1 h, then at room temperature for an hour to give the carbonitrile compounds (1)(2)(3)(4)(5)(6)(7)(8)(9)(10)(11).…”

Section: Synthesismentioning

confidence: 99%

“…To explicate the interaction of thiazolotriazolopyrimidine derivatives (23)(24)(25)(26)(27)(28)(29)(30)(31)(32)(33) (F168, E169), ECL3 (H 264, W268), TM5 (M174, M177) and TM6 (W246, L249, N253) domains. Docking simulation results showed that thiazolotriazolopyrimidine derivatives (23)(24)(25)(26)(27)(28)(29)(30)(31)(32)(33) and SCH58261 shared a similar binding motif inside the transmembrane (TM) region and extracellular loops of the human A 2A R similar to the co-crystallized ZM241385.…”

Section: Molecular Docking Studymentioning

confidence: 99%

“…15 The pharmacophore model Hypo-A 2A established that minimal structural requirement features for A 2A R antagonistic activity and selectivity were aromatic ring (R), positively ionizable group (P), hydrophobicity (H), and hydrogen bond acceptor (L). 23 We replaced the pyrazole ring of SCH58261, a selective A 2A R antagonist by thiazole ring, and two categories of N-substituted thiazolotriazolopyrimidine derivatives were prepared, one with flexible up to 4-carbon homologation, and other substituted and unsubstituted planar aromatic ring to give compounds (23)(24)(25)(26)(27)(28)(29)(30)(31)(32)(33). In silico interaction of the compounds (23-33) with A 2A R was carried using autodock analysis.…”

Section: Introductionmentioning

confidence: 99%

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