A5008460520- Synthesis and biological activity
- Atomic and Molecular Physics
- Computational Drug Discovery Methods
- Inflammatory mediators and NSAID effects
- Advanced Chemical Physics Studies
- Receptor Mechanisms and Signaling
- Thermodynamic properties of mixtures
- Mass Spectrometry Techniques and Applications
- Ionic liquids properties and applications
- Particle accelerators and beam dynamics
- Synthesis and Biological Evaluation
- Solid-state spectroscopy and crystallography
- Chemical Reaction Mechanisms
- Muon and positron interactions and applications
- Chemical Synthesis and Analysis
- Analytical Chemistry and Chromatography
- Bioactive Compounds and Antitumor Agents
- Ferroptosis and cancer prognosis
- Enzyme function and inhibition
- X-ray Spectroscopy and Fluorescence Analysis
- Synthesis and Reactions of Organic Compounds
- Adenosine and Purinergic Signaling
- Synthesis of heterocyclic compounds
- Bioinformatics and Genomic Networks
- Cholinesterase and Neurodegenerative Diseases
Jamia Millia Islamia
2022-2024
Sir Padampat Singhania University
2012-2023
Mission Bio (United States)
2022
Missouri University of Science and Technology
2019
Government Medical College
1990-2011
Bristol-Myers Squibb (United States)
1990
Birla Institute of Technology and Science, Pilani
1978-1986
The caspase-3 inhibition activity of isoquinoline-1,3,4-trione derivatives has been analysed with the topological and molecular features from Dragon software. Analysis structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 45 descriptors for modelling activity. study clearly suggested role rotatable bonds, mean information on distance degree equality, radial centricity, bond content five-order neighbourhood symmetry,...
We report the perpendicular plane ionization results of ($e$, 2$e$) triple-differential cross sections for Ne(2$p$) and Ar(3$p$) atoms at incident electron energies ranging from 5 to 50 eV above potential neon 2 argon atoms. The present investigation has been done in modified distorted wave Born approximation it observed that postcollision interaction polarization target are important also section doubly symmetric coplanar Na(3$s$) energy 6 60 potential. Thus we able see effects as well...
The serotonin 5-HT6 binding affinity of indolyl- and piperidinyl-sulphonamide derivatives has been analysed with topological molecular features DRAGON software. Analysis the structural in conjunction biological endpoints combinatorial protocol multiple linear regression (CP-MLR) led to identification 25 descriptors for modelling activity. study clearly suggested role an average Randic-type eigenvector-based index from adjacency matrix, VRA2, number secondary aliphatic amines, nNHR, sum...
Triply differential cross sections for electron- and positron-induced ionization of the 3${a}_{1}$ orbital water molecule are calculated within second-order distorted-wave Born approximation. In this context, functions numerically by modeling both initial final channels whereas single-center Slater-type wave used describing molecular target. A good agreement with existing experimental data is observed. Differences in trends observed positron-impact ionization.
The malonyl-CoA decarboxylase (MCD) inhibition activity of derivatives N-alkyl-N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropylphenyl)amide has been analyzed through combinatorial protocol in multiple linear regression (CP-MLR) using different topological descriptors obtained from Dragon software for the energy minimized 3D-structures these molecules. Among descriptor classes considered study, MCD is correlated with simple (TOPO) and 2D-autocorrelation (2DAUTO). complementary information contents...
The tyrosine kinase inhibitory action of the derivatives N-Phenyl-N'-{4-(4-quinolyloxy)phenyl}urea is quantitatively analyzed using multiple regression analysis. analysis has helped to ascertain role different substituents in explaining observed actions these compounds for two receptors, namely vascular endothelial growth factor receptor 2 (VEGFR-2) and platelet-derived alpha (PDGFRalpha). From a derived significant correlation equation inhibition VEGFR-2, it was concluded that less...
Selective human serotonin reuptake transporter (hSERT) inhibition is the first line of treatment to deal with depression. In clinical practice for managing depression, stimulants are co-prescribed overcome cognitive impairment and fatigue. Recently, histamine H(3) antagonists activity have been proposed as alternative approach this context, a QSAR study hSERT inhibitory antagonistic piperazine diazepane amide derivatives has carried out using combinatorial protocol in multiple linear...
The structure-activity models of the twenty derivatives for COX-2 and ten 1,5-diarylpyrazole 5-LOX inhibitory activity have been investigated using Combinatorial Protocol in Multiple Linear Regression (CP-MLR) with topological descriptors which were calculated from DRAGON software. Among descriptor classes considered collectively study was, however, correlated (TOPO) Galvez charge indices (GVZ). Modified Burden eigenvalues (BCUT) 2D autocorrelations (2DAUTO) shown correlation to activity....
The inhibitory activity of glucose-induced insulin secretion on isolated rat pancreatic islets and the contractile KCl-depolarized aorta rings derivatives 3-alkylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide are quantitatively analyzed using multiple regression analysis. study has helped to ascertain role different substituents in explaining these observed activities. From a derived most significant correlation equation, it was concluded that less hydrophobic 3-substituent bulky 7-substituent...
Abstract Hückel’s π-binding energy, Eπ, in hydrocarbons is found to be parallel Kier’s molecular connectivity index, χ. In either class of hydrocarbons, alternant or non-alternant, the regression analysis reveals a highly significant linear correlation between Eπ and 1χv (the first order valence index).