Structure-activity relationship in phenothiazine antipsychotic drugs: Molecular orbital calculation, <em>in silico</em> molecular docking and physico-chemical parameters
IR@NISCAIR: CSIR-NISCAIR, New Delhi - ONLINE PERIODICALS REPOSITORY (NOPR)
View Archive Info| Field | Value | |
| Title |
Structure-activity relationship in phenothiazine antipsychotic drugs: Molecular orbital calculation, <em>in silico</em> molecular docking and physico-chemical parameters
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| Creator |
Tiwari, Devendra
Thakkar, Sampark S Ray, Arabinda |
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| Subject |
Docking
Multiple regression AM1 method Antipsychotic drugs SAR |
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| Description |
1194-1202
A series of antipsychotic phenothiazine drugs, whose results of clinical trials are known, have been subjected to all valence molecular orbital calculations using AM1 method. Phenothiazines are well known antipsychotic drugs and many molecules of this group are studied for their activity. These molecules are docked in dopamine receptor and the energies of the drug receptor complexes are obtained. The physico-chemical parameters like logP, PSA, Volume, BBB and drug likeness score have also been found. A regression analysis has been carried out to obtained dependency of antipsychotic activity with different parameters derived from MO calculations, molecular docking and physico-chemical studies. |
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| Date |
2018-09-13T06:15:31Z
2018-09-13T06:15:31Z 2018-09 |
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| Type |
Article
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| Identifier |
0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/45044 |
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| Language |
en_US
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| Rights |
<img src='http://nopr.niscair.res.in/image/cc-license-sml.png'> <a href='http://creativecommons.org/licenses/by-nc-nd/2.5/in' target='_blank'>CC Attribution-Noncommercial-No Derivative Works 2.5 India</a>
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| Publisher |
NISCAIR-CSIR, India
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| Source |
IJC-B Vol.57B(09) [September 2018]
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