A5016870055- Synthesis and biological activity
- Computational Drug Discovery Methods
- Free Radicals and Antioxidants
- Synthesis and Characterization of Heterocyclic Compounds
- Synthesis and Biological Evaluation
- Protein Tyrosine Phosphatases
- Organic and Molecular Conductors Research
- Crystallography and molecular interactions
- Metal complexes synthesis and properties
- Bioactive Compounds and Antitumor Agents
- Eicosanoids and Hypertension Pharmacology
- Nonlinear Optical Materials Research
- Hydrogen embrittlement and corrosion behaviors in metals
- Phytochemicals and Antioxidant Activities
- Solid-state spectroscopy and crystallography
- Chemical Thermodynamics and Molecular Structure
- Inorganic and Organometallic Chemistry
- interferon and immune responses
- Synthesis of β-Lactam Compounds
- Viral Infections and Vectors
- HIV/AIDS drug development and treatment
- Malaria Research and Control
- Organic Chemistry Cycloaddition Reactions
- Magnetism in coordination complexes
- HIV Research and Treatment
University of Biskra
2014-2024
University of Eloued
2024
Centre Hospitalo-Universitaire Bab El Oued
2020-2024
Dengue fever is defined as a mosquito-borne Flaviviridae viral infection. It has become huge public health issue worldwide. research grown in recent years. The structure of the genome been decoded, with nonstructural protein NS5 acting possible target. compound an MTase domain contributing RNA capping, adding RdRp replication process. On light considering medicinal target, this included molecular docking studies executed using Schrödinger suite software to examine 1412 compounds that were...
The inhibitory activity of three prepared azo compounds derived from Schiff bases, namely, bis[5-(phenylazo)-2-hydroxybenzaldehyde]-4,4'-diaminophenylmethane (C1), bis[5-(4-methylphenylazo)-2-hydroxybenzaldehyde]-4,4'-diaminophenylmethane (C2), and bis[5-(4-bromophenylazo)-2-hydroxybenzaldehyde]-4,4'-diaminophenylmethane (C3), against corrosion steel type XC70 in (HCl, 1 M DMSO) medium was investigated experimentally by electrochemical measurements theoretically using density functional...
A set of 5-(substituted benzylidene) thiazolidine-2,4-dione derivatives was explored to study the main structural requirement for design protein tyrosine phosphatase 1B (PTP1B) inhibitors. Utilizing multiple linear regression (MLR) analysis, we constructed a robust quantitative structure–activity relationship (QSAR) model predict inhibitory activity, resulting in noteworthy correlation coefficient (R2) 0.942. Rigorous cross-validation using leave-one-out (LOO) technique and statistical...
Molecular geometry, electronic properties, effect of the substitution, and structure physical-chemistry relationship for thiazolidine-2,4-dione derivatives have been studied by density functional theory (DFT) theory. In present work, calculated values, namely, net charges, molecular electrostatic potential (MESP) contours/surfaces also drawn to explain activity thiazolidine-2,4-dione, bond lengths, dipole moments, heats formation, Quantitative structure- (QSAR) Lipinski's Veber's parameters,...
In this investigation, we undertook a comprehensive quantitative structure-activity relationship (QSAR) analysis using both modern artificial neural network (ANN) methods and classical multiple linear regression (MLR). Our primary focus was on revealing the intricate connection between antidiabetic activity molecular structure of thirty-nine imidazolidine- 2,4-dione derivatives. The B3LYP hybrid functional 6-31G (d) basis set computed electronic properties at quantum level. Rigorous...
The theoretical investigation of the physico-chemical properties pyrazolooxazine derivatives, which could exhibit anti-inflammatory activity, has been carried out using DFT computations at B3LYP/6-311[Formula: see text]G (d, p) level. It appears that both pyrazolooxazin-2-one (1) and pyrazolooxazin-2-thione (2) thermal stability whereas electron donating character latter is higher than former species. Molecular electrostatic potential surfaces (MESP) have used in order to determine activity...
Electronic structures, Conformational Analysis, effect of the substitution and structure activity Relationships for macrodiolides, have been studied by PM3 ab initio methods. In present work, calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats formation, drug-likeness QSAR properties, are reported discussed in terms biological macrodiolides.
Abstract This work explored a series of organic molecules belonging to the tetrathiafulvalene (TTF) family and their charge transfer complexes (TTF-TCNQ), involving asymmetric (donors) complexed with acceptor molecule tetracyanoquinodimethane (TCNQ). study was carried out by several in silico methods (molecular mechanics, DFT, PM3 EHT). A structural donors showed that majority structures these are pseudo planar exhibit Cs symmetry. The diagonal angles average planes this vary from 0.028°...
Human immunodeficiency viru (HIV) is the causative agent of acquired syndrome (AIDS), a disease that severely weakens immune system and makes patients more susceptible to infections. Although there no definitive cure for HIV, advances in drug development offer promising prospects. In this study, we targeted HIV-1 reverse transcriptase by performing virtual screening (VS) identify novel candidate compounds. From database compounds similar inhibitor thymidine-5'-triphosphate (TTP), three...
Electronic structures, effect of the substitution and structure physical-chemistry properties relationship for macrolide derivatives, have been studied by PM3 ab initio methods. In present work, calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats formation, then, we treated structural, physical chemical relationships a series derivatives with inhibition activity against Mycobacterium tuberculosis. QSAR studies were done these using...
Electronic structures, Conformational Analysis, effect of the substitution and structure activity Relationships for macrodiolides, have been studied by PM3 ab initio methods. In present work, calculated values, namely net charges, bond lengths, MESP, dipole moments, electron-affinities, heats formation, drug-likeness QSAR properties, are reported discussed in terms biological macrodiolides.