[PDF] Top 20 3D QSAR studies for some pyrazolones against a pathogen
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3D QSAR studies for some pyrazolones against a pathogen
... of pathogen:-ITCC certified Pathogen ...anti-microbial studies of the compounds under study were carried out against these pathogens at Birla Institute of Professional Studies with due ... See full document
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2D and 3D QSAR of Benzimidazole Analogues as Novel HIV-1 Non Nucleoside Reverse Transcriptase Inhibitors
... active against these mutant strains Literature survey has revealed that N1-aryl-benzimidazole analogues have significant potential as ...(3D) QSAR. Material & Method: Studies were carried ... See full document
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3D QSAR Topomer CoMFA Studies on 10 N Substituted Acridone Derivatives
... There are many biologically active fused heterocyclic rings. Acridone is one of such scaffolds known to be as- sociated with biological activities due to the pharmacol- ogical activities of its nucleus [1]. It has a ... See full document
7
3D QSAR Studies of Coumarin Derivatives for Modifying the Pharmachophoric Sites Using Betti’s Protocol
... PETRA (Parameter Estimation for the Treatment of Reactivity Application)s is a program package comprising various empirical methods for the calculation of physico-chemical properties in organic molecules. All methods are ... See full document
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3D QSAR and docking studies on benzoylsulfonohydrazides as histone acetyltransferase KAT6A inhibitors
... a 3D QSAR model adopting CoMFA and CoMSIA techniques on 61 benzoylsulfonohydrazide analogs from which the contour maps of the most active compound could give an insight in developing inhibitors with ... See full document
8
Synthesis, Characterization and Antitumour Activity of Some Novel Oxazine Substituted 9-Anilinoacridines and their 3D-QSAR Studies
... agents exhibited significant cytotoxicity against DLA cell growth. Results observed in the present study clearly demonstrated that some derivatives of the oxazine substituted 9-anilinoacridine family could ... See full document
9
2D & 3D QSAR STUDIES OF BIARYL ANALOGUES OF PA-824 HAVING VARIOUS ETHER LINKERS: AN APPROACH TO DESIGN ANTITUBERCULAR AGENTS
... activity against non replicating persistent M.tb. 2D & 3D QSAR studies were performed on a set of 72 Biaryl analogues of PA-824 having various ether linkers using V-Life Molecular Design ... See full document
13
DESIGNING POTENT ANTITRYPANOSOMAL AGENTS USING 3D QSAR, PHARMACOPHORE MODELLING, VIRTUAL SCREENING AND MOLECULAR DOCKING STUDIES
... agents against HAT with fewer or no side effects motivated us to design and develop the new chemical entities with good biological activity and fewer side ...pharmacophore, 3D-QSAR, virtual screening ... See full document
15
Conserved Water Molecule-dependent Docking Strategy and Atom-Based 3D QSAR Studies to Design Heat Shock Protein 90 Inhibitors
... Thus, from the target point of view, the designed strategy identified the important amino acids (Asp 93, Thr 184, Lys 58, Asn 51 and Gly 97) and conserved water molecules (902, 903, 981 and 1026) required for Hsp90 ... See full document
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3D QSAR AND MOLECULAR DOCKING STUDIES OF FLAVONOIDS AS SPLEEN TYROSINE KINASE INHIBITORS
... In new drug designing study, molecular docking analysis between various ligands and the protein of interest, is gaining huge interest nowadays. In docking study, the binding energy of docked compound helps to determine ... See full document
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3D QSAR STUDIES ON THIAZOLIDINONE DERIVATIVES AS POTENTIAL EPIDERMAL GROWTH FACTOR RECEPTOR INHIBITORS
... the development of novel targeted therapy specific to cancer cells. The inhibition of proteins expressed by the ErbB gene family is proving to be the promising target for cancer therapy in modern days since the aberrant ... See full document
12
3D QSAR studies on xanthone derivatives to understand pharmacological activities as MAO inhibitors
... successive QSAR model is when to stop adding descriptors to the ...models against the adjusted R 2 value is as shown in figure ...Therefore QSAR models with descriptors more than ten may give rise to ... See full document
11
A 3D-QSAR study on the antitrypanosomal and
... Steric and electrostatic contour maps representing the CoMFA model for cytotoxic activity on L6 168. rat skeletal myoblasts[r] ... See full document
13
3D QSAR, PHARMACOPHORE INDENTIFICATION STUDIES ON SERIES OF IMIDAZOPYRIDINE ANALOGS AS NEMATICIDAL ACTIVITY
... A dataset of 26 compounds was taken from the published nematicidal activity by Sissouma et.al. 7 The structures and their activities are listed in Table 1. The whole dataset was randomly divided into a training set of 20 ... See full document
10
3D QSAR, PHARMACOPHORE INDENTIFICATION STUDIES ON SERIES OF 4- SUBSTITUTED BENZOTHIOPHENE ANALOGS AS FACTOR IXA INHIBITORS
... and 3D-QSAR studies using PLS method on a training set of 4 substituted benzothiophene derivatives as Factor IXa inhibitors by considering the steric and electrostatic ... See full document
10
3D QSAR Studies of Flavonoid Analogues for Vascular Relaxant Activity in Coronary Heart Diseases
... set. 3D-QSAR model was generated by dividing dataset of molecules into training set 11 compounds and test set 6 compound by using kNN MFA method in which simulated annealing method gives best model, we have ... See full document
8
3D QSAR, PHARMACOPHORE INDENTIFICATION STUDIES ON SERIES OF INDOLE DERIVATIVES AS DOPAMINE ANTAGONIST
... Like many 3D QSAR methods, a suitable alignment of given set of molecules was performed using the Vlife MDS 4.1 Engine. This was followed by generation of a common rectangular grid around the molecules. The ... See full document
7
PHARMACOPHORE MODELING STUDIES ON 2-ARYLIDENE-4- (SUBSTITUTED ARYL) BUT-3-EN-4-OLIDES
... Pharmacophore modeling is an important approach to quantitatively search common chemical features among a number of structures. A qualified pharmacophore model can be used as a query for searching chemical databases to ... See full document
18
3D-QSAR Modeling of Anti-oxidant Activity of some Flavonoids
... Fig. 4 by using the structure of the most active molecule (epicatechingallate (TEAC 4.9 mM)) as the reference structure (Fig. 4a). H-bond donor contour map (Fig. 4b) shows a big purple region on the rings C and A, which ... See full document
10
Synthesis and Antimicrobial Activity of Some Novel Pyrazolones
... shave occupied an important place in synthetic organic chemistry due to its efficiency in carbon- carbon bond formation. Many researchers have studied Knoevenagel condensation reactions of various aldehydes with ... See full document
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