Adnane Aouidate
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A million shades of green: understanding and harnessing plant metabolic diversity Open
Recent developments in single-cell -omic and metabolite imaging technologies and the increasing availability of high-quality genome assemblies are having a transformative impact on the way research is carried out into plant specialised met…
Cortistatin and plakinamine steroidal alkaloids from the marine sponges of the genus <i>Corticium</i>: insights into their chemistry, pharmacology, pharmacokinetics and structure activity relationships (SARs) Open
Cortistatins and plakinamines represent a unique class of marine-derived steroidal alkaloids, renowned for their structural diversity and potent pharmacological activities.
View article: Computational insights into rational design and virtual screening of pyrazolopyrimidine derivatives targeting Janus kinase 3 (JAK3)
Computational insights into rational design and virtual screening of pyrazolopyrimidine derivatives targeting Janus kinase 3 (JAK3) Open
The Janus kinase 3 (JAK3) family, particularly JAK3, is pivotal in initiating autoimmune diseases such as rheumatoid arthritis. Recent advancements have focused on developing antirheumatic drugs targeting JAK3, leading to the discovery of …
Revealing innovative JAK1 and JAK3 inhibitors: a comprehensive study utilizing QSAR, 3D-Pharmacophore screening, molecular docking, molecular dynamics, and MM/GBSA analyses Open
The heterocycle compounds, with their diverse functionalities, are particularly effective in inhibiting Janus kinases (JAKs). Therefore, it is crucial to identify the correlation between their complex structures and biological activities f…
View article: Computational 3D Modeling-Based Identification of Inhibitors Targeting Cysteine Covalent Bond Catalysts for JAK3 and CYP3A4 Enzymes in the Treatment of Rheumatoid Arthritis
Computational 3D Modeling-Based Identification of Inhibitors Targeting Cysteine Covalent Bond Catalysts for JAK3 and CYP3A4 Enzymes in the Treatment of Rheumatoid Arthritis Open
This work aimed to find new inhibitors of the CYP3A4 and JAK3 enzymes, which are significant players in autoimmune diseases such as rheumatoid arthritis. Advanced computer-aided drug design techniques, such as pharmacophore and 3D-QSAR mod…
Automatic solution for solar cell photo-current prediction using machine learning Open
In this paper, we discuss the prediction of future solar cell photo-current generated by the machine learning algorithm. For the selection of prediction methods, we compared and explored different prediction methods. Precision, MSE and MAE…
Theoretical modeling and experimental studies of Terebinth extracts as green corrosion inhibitor for iron in 3% NaCl medium Open
In this study, essential oils (EOs) obtained from twigs, leaves and fruits of Terebinth (Pistacia terebinthus L.) was characterized by GC/MS analysis. We tested these as green corrosion inhibitors for iron in the neutral chloride medium (3…
Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation Open
The new SARS-CoV-2 coronavirus is the causative agent of the COVID-19 pandemic outbreak that affected whole the world with more than 6 million confirmed cases and over 370,000 deaths. At present, there are no effective treatments or vaccin…
View article: Synthesis, antibacterial evaluation, in silico ADMET and molecular docking studies of new N-acylhydrazone derivatives from acridone
Synthesis, antibacterial evaluation, in silico ADMET and molecular docking studies of new N-acylhydrazone derivatives from acridone Open
Novel N-acylhydrazone derivatives from acridone have been synthesized by condensation of acridone acetohydrazide and various aldehyde. The novel acylhydrazones were tested for their in-vitro antibacterial activity against human pathogenic …
Discovering Anti-Cancer Drugs via Computational Methods Open
New drug discovery has been acknowledged as a complicated, expensive, time-consuming, and challenging project. It has been estimated that around 12 years and 2.7 billion USD, on average, are demanded for a new drug discovery via traditiona…
Quantitative structure activity relationship study of 6-arylthio-3-hydroxypyrimidine-2,4-diones compounds as hiv-inhibitor agents Open
6-Arylthio-3-hydroxypyrimidine-2,4-diones inhibit the activities of human immunodeficiency virus ribonuclease H (RNase H). In this work, A series of 45 molecules has been subjected to a quantitative analysis of the structure-activity relat…
3D QSAR and molecular docking study of benzomaide derivatives as potent inhibitors of Btk kinase Open
Bruton’s tyrosine kinase (Btk) is an important enzyme in B-lymphocyte development and differentiation. Furthermore, Btk expression is considered essential for the proliferation and survival of these cells. Btk inhibition has become an attr…
QSAR studies of the 4-fluorobenzyl L-valinate amide benzoxaborale (AN11736) derivatives against trypanosoma Open
In a search of newer and potent antiparasitic (against trypanosomaconglense and trypanosoma vivax parasites) drug, a series of 71 variously substituted 4-fluorobenzyl L Valinate amide benzoxaborale derivatives were subjected to a quantitat…
In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening Open
Purpose: In this review, a set of aryl halides analogs were identified as potent checkpoint kinase1 (Chk1) inhibitors through a series of computer-aided drug design processes, to develop modelswith good predictive ability, highlight the im…
QSAR Study of (5-Nitroheteroaryl-1,3,4-thiadiazole-2- yl)piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents Open
To search of newer and potent antileishmanial drugs, a series of 36 compounds of 5-(5nitroheteroaryl-2-yl)-1,3,4-thiadiazole derivatives were subjected to a quantitative structure-activity relationship (QSAR) analysis for studying, interpr…
PREDICTION OF BIOLOGICAL ACTIVITY OF PYRAZOLO [3, 4-B] QUINOLINYL ACITAMIDE BY QSAR RESULTS Open
In search to discovery newer drugs for treatment of cancer, we performed a QSAR study on a series of pyrazolo [3,4-b] quinolinyl acetamide composed of 18 molecules, to predict the anticancer activity of these compounds, and to find a corre…
In silico analysis of 3D-QSAR and molecular docking results to design new 1,2,4-triazoles as antibacterial agents Open
Drug screening is a long and costly process confronted with low productivity and challenges in using animals, which limit the discovery of new drugs, for this reason an efforts have been dedicated to develop3D-QSAR (comparative molecular f…
QSAR Study of (5-Nitroheteroaryl-1,3,4-Thiadiazole-2-yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents Open
To search for newer and potent antileishmanial drugs, a series of 36 compounds of 5-(5-nitroheteroaryl-2-yl)-1,3,4-thiadiazole derivatives were subjected to a quantitative structure-activity relationship (QSAR) analysis for studying, inter…
Theoretical Study of 1, 3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O-Acetylene Using Density Functional Theory (DFT) Open
A theoretical study of 1, 3 cycloaddition has been carried out using density functional theory (DFT) methods at the B3LYP/6-31G* level.The regioselectivity of the reaction have been clarified through different theoretical approaches: Case …
QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors Open
This approach can be easily handled by chemists, to distinguish, which ones among the future designed aminooxadiazoles structures could be lead-like and those that couldn't be, thus, they can be eliminated in the early stages of drug disco…
Quantitative structure - toxicity relationship studies of aromatic aldehydes to Tetrahymena pyriformis base d on electronic and topological descriptors Open
To establish a quantitative structure-toxicity relationship (QSTR) of a series of 77 aromatic aldehydes for their acute toxicity against Tetrahymena pyriformis, were used the principal component analysis, the multiple linear regression and…
Theoretical Study of 1,3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O Acetylene Using Density Functional Theory (DFT) Open
A theoretical study of 1,3-cycloaddition has been carried out using density functional theory (DFT) methods at the B3LYP/6-31G* level. The regioselectivity of the reaction have been clarified through different theoretical approaches: Case …
Combining DFT and QSAR computation to predict the interaction of flavonoids with the GABA (A) receptor using electronic and topological descriptors Open
To establish a quantitative structure-activity relationship model of the binding affinity constants (−log Ki) of 41 flavonoid derivatives towards the GABA (A) receptor, the DFT-B3LYP method with basis set 6-31G (d) was performed to gain in…
Combining DFT and QSAR studies for predicting psychotomimetic activity of substituted phenethylamines using statistical methods Open
The DFT-B3LYP method, with the base set 6-31G (d) was used to calculate electronic and charge descriptors. The present study was performed using principal component analysis (PCA), multiple linear regression analysis (MLR) and non-linear m…