NDLI: Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Please wait, while we are loading the content...

Regioselective alkylation of 1,3,4,5-tetrahydrobenzo[d]azepin-2-one and biological evaluation of the resulting alkylated products as potentially selective $$\hbox {5-HT}_{\mathrm{2C}}$$ agonists

Synthesis and biological evaluation of (acyl)hydrazones and thiosemicarbazones obtained via in situ condensation of iminium salts with nitrogen-containing nucleophiles

Iodine-catalyzed $$\hbox {sp}^{3}$$ C–H bond activation by selenium dioxide: synthesis of diindolylmethanes and di(3-indolyl)selanides

Copper-catalyzed ligand-free amidation of aryl iodides and amino acid amides to synthesize C3-(Z)-1H-benzo[e][1,4]diazepin-2(3H)-ones

A direct access to heptasubstituted biguanides

One-pot four-component synthesis of highly substituted [1,2,4]triazolo[1,5-a]pyrimidines

Stereoselective chlorothiolation of artemisinin-derived C-10 oxa terminal alkynes

Synthesis of 2-(2,4-dihydroxyphenyl)thieno-1,3-thiazin-4-ones, their lipophilicity and anticancer activity in vitro

Synthesis and antiproliferative activity of pterostilbene and $$3^\prime $$ -methoxy pterostilbene Mannich base derivatives against Hela cells

Synthesis and anticancer activity of novel fused pyrimidine hybrids of myrrhanone C, a bicyclic triterpene of Commiphora mukul gum resin

A facile environment-friendly one-pot two-step regioselective synthetic strategy for 3,7-diarylpyrazolo[1,5-a]pyrimidines related to zaleplon and 3,6-diarylpyrazolo[1,5-a]pyrimidine-7-amines assisted by KHSO $$_{4}$$ in aqueous media

Synthesis of enyne and aryl vinyl sulfoxides: functionalization via Pummerer rearrangement

Design, synthesis, in vitro cytotoxic activity evaluation, and apoptosis-induction study of new 9(10H)-acridinone-1,2,3-triazoles

Combined isocyanide-based multi-component Ullmann-type reaction: an efficient access to novel nitrogen-containing pentacyclic compounds

General synthesis of 2,1-benzisoxazoles (anthranils) from nitroarenes and benzylic C–H acids in aprotic media promoted by combination of strong bases and silylating agents

Synthesis and antidepressant activities of 4-(substituted-phenyl)tetrazolo[1,5-a]quinazolin-5(4H)-ones and their derivatives

Structure–activity relationship studies on quinoxalin-2(1H)-one derivatives containing thiazol-2-amine against hepatitis C virus leading to the discovery of BH6870

In silico identification of targets for a novel scaffold, 2-thiazolylimino-5-benzylidin-thiazolidin-4-one

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds

Analysis of B-Raf $$^{\mathrm{V600E}}$$ inhibitors using 2D and 3D-QSAR, molecular docking and pharmacophore studies

Modelling the molecular mechanism of protein–protein interactions and their inhibition: CypD–p53 case study

In silico prediction of drug-induced myelotoxicity by using Naïve Bayes method

Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one derivatives as Aurora A kinase inhibitors: LQTA-QSAR analysis and detailed systematic validation of the developed model

Latest QSAR study of adenosine A $$_{\mathrm{2B}}$$ receptor affinity of xanthines and deazaxanthines

Screening of potential targets in Plasmodium falciparum using stage-specific metabolic network analysis

Discovery of new $${\varvec{Mycobacterium~tuberculosis}}$$ proteasome inhibitors using a knowledge-based computational screening approach

Activity cliffs and activity cliff generators based on chemotype-related activity landscapes

Molecular Diversity : Volume 19, Issue 3, August 2015

Molecular Diversity : Volume 19, Issue 2, May 2015

Molecular Diversity : Volume 19, Issue 1, February 2015

Molecular Diversity : Volume 18

Molecular Diversity : Volume 17

Molecular Diversity : Volume 16

Molecular Diversity : Volume 15

Molecular Diversity : Volume 14

Molecular Diversity : Volume 13

Molecular Diversity : Volume 12

Molecular Diversity : Volume 11

Molecular Diversity : Volume 10

Molecular Diversity : Volume 9

Molecular Diversity : Volume 8

Molecular Diversity : Volume 7

Molecular Diversity : Volume 6

Molecular Diversity : Volume 5

Molecular Diversity : Volume 4

Molecular Diversity : Volume 3

Molecular Diversity : Volume 2

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Content Provider	Springer Nature Link
Author	Sharma, Mayank Kumar Murumkar, Prashant R. Giridhar, Rajani Yadav, Mange Ram
Copyright Year	2015
Abstract	Peripherally acting cannabinoid 1 (CB1) receptor antagonists are considered as potential therapeutics for the treatment of obesity with desired efficacy and reduced central nervous system side effects. A dataset of 72 compounds containing the 1,5-diaryl pyrazole basic skeleton having peripheral CB1 receptor antagonistic activity was utilized for three-dimensional quantitative structure–activity relationship studies. Compounds of the series exhibited high variations in the biological activity and chemical structures. Different types of molecular alignments, such as atom-based, data-based, centroid-based and centroid/atom-based were utilized to develop the best CoMFA model. The best CoMFA model was obtained with a database alignment and the same alignment was further used for the development of a CoMSIA model. The best developed CoMFA model had $$r^{2}_\mathrm{cv} = 0.552$$ with six components, $$r^{2}_\mathrm{ncv} = 0.973,\,\mathrm{standard\,error\,of\,estimate} = 0.162,\,F{\text {-value}} = 281.239,$$ while the best developed CoMSIA model had $$r^{2}_\mathrm{cv} = 0.571$$ with six components, $$r^{2}_\mathrm{ncv} = 0.960,\, \mathrm{standard} \mathrm{error\,of\,estimate} = 0.196$$ and $$F{\text {-value}} = 188.701.$$ The predictive $$r^{2}$$ values of these two models showed test set predictions of 0.528 and 0.679 for the best CoMFA and CoMSIA models, respectively. Based on a higher $$r^{2}_\mathrm{pred}$$ value, the CoMSIA model was found to be the best one. The prediction accuracy and reliability of the best developed CoMSIA model have been validated using well-established methods. Using the inputs from the best CoMSIA contour maps, several novel highly selective peripherally acting CB1 receptor antagonists have been designed and reported herein.
Starting Page	871
Ending Page	893
Page Count	23
File Format	PDF
ISSN	13811991
Journal	Molecular Diversity
Volume Number	19
Issue Number	4
e-ISSN	1573501X
Language	English
Publisher	Springer International Publishing
Publisher Date	2015-07-17
Publisher Place	Cham
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	3D-QSAR Endocannabinoids CB1 receptor antagonists 1, 5-Diaryl pyrazole Rimonabant Biochemistry Organic Chemistry Polymer Sciences Pharmacy
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Medicine Drug Discovery Molecular Biology Physical and Theoretical Chemistry Information Systems Catalysis Inorganic Chemistry

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Exploring the binding features of rimonabant analogues and acyclic CB1 antagonists: docking studies and QSAR analysis

Activity landscape analysis, CoMFA and CoMSIA studies of pyrazole CB1 antagonists

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis

KSF: an efficient catalyst for the regioselective synthesis of 1,5-diaryl pyrazoles using Baylis–Hillman adducts

Design, synthesis, and biological evaluation of novel alkenylthiophenes as potent and selective CB1 cannabinoid receptor antagonists

Molecular docking and receptor-specific 3D-QSAR studies of acetylcholinesterase inhibitors

3-Substituted Pyrazole Analogs of the Cannabinoid Type 1 (CB1) Receptor Antagonist Rimonabant: Cannabinoid Agonist-Like Effects in Mice via Non-CB1, Non-CB2 Mechanism

Synthesis and CB1 Cannabinoid Receptor Affinity of 4-Alkoxycarbonyl-1,5-diaryl-1,2,3-triazoles

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Similar Documents

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity

Exploring the binding features of rimonabant analogues and acyclic CB1 antagonists: docking studies and QSAR analysis

Activity landscape analysis, CoMFA and CoMSIA studies of pyrazole CB1 antagonists

A computational study on cannabinoid receptors and potent bioactive cannabinoid ligands: homology modeling, docking, de novo drug design and molecular dynamics analysis

KSF: an efficient catalyst for the regioselective synthesis of 1,5-diaryl pyrazoles using Baylis–Hillman adducts

Design, synthesis, and biological evaluation of novel alkenylthiophenes as potent and selective CB1 cannabinoid receptor antagonists

Molecular docking and receptor-specific 3D-QSAR studies of acetylcholinesterase inhibitors

3-Substituted Pyrazole Analogs of the Cannabinoid Type 1 (CB1) Receptor Antagonist Rimonabant: Cannabinoid Agonist-Like Effects in Mice via Non-CB1, Non-CB2 Mechanism

Synthesis and CB1 Cannabinoid Receptor Affinity of 4-Alkoxycarbonyl-1,5-diaryl-1,2,3-triazoles

Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity