In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET …

S Bouamrane, A Khaldan, H Hajji, R El-Mernissi… - Molecular Diversity, 2023 - Springer
Fluconazole and Voriconazole are individual antifungal inhibitors broadly adopted for
treating fungal infections, including Candida Albicans. Unfortunately, these medicines …

[HTML][HTML] Design of new α-glucosidase inhibitors through a combination of 3D-QSAR, ADMET screening, molecular docking, molecular dynamics simulations and …

A Khaldan, S Bouamrane, R El-mernissi… - Arabian Journal of …, 2024 - Elsevier
Diabetes mellitus is a chronic and non-infectious metabolic disorder caused by insufficient
insulin secretion. This study investigated a set of thirty-one 4-amino-1, 2, 4-triazole …

[HTML][HTML] Garlic as an effective antifungal inhibitor: A combination of reverse docking, molecular dynamics simulation, ADMET screening, DFT, and retrosynthesis …

S Bouamrane, A Khaldan, M Alaqarbeh, A Sbai… - Arabian Journal of …, 2024 - Elsevier
Fungal infections profoundly affect human health, causing a substantial number of infections
and millions of fatalities annually on a global scale. The identification of new drugs targeting …

In search of new potent α-glucosidase inhibitors: molecular docking and ADMET prediction

A Khaldan, S Bouamrane, REL El Mchichi… - Moroccan Journal of …, 2022 - revues.imist.ma
Diabetes mellitus has become one of the most problematic diseases in the world. Thus, the
identification of new drugs for diabetes mellitus is an important requirement. In this study, we …

[HTML][HTML] Computational integration for antifungal 1, 2, 4-triazole inhibitors design: QSAR, molecular docking, molecular dynamics simulations, ADME/Tox, and …

S Bouamrane, A Khaldan, M Alaqarbeh, A Sbai… - Chemical Physics …, 2024 - Elsevier
Fungal infections are a growing public health problem worldwide. Despite the availability of
several medicines, their efficacy is still constrained by fungal resistance. This research …

[PDF][PDF] Identification of novel indole derivatives as potent α-amylase inhibitors for the treatment of type-II diabetes using in-silico approaches

K El Khatabi, R El-Mernissi, H Hajji… - Biointerface …, 2023 - biointerfaceresearch.com
The α-amylase is regarded as a promising drug target for diabetes mellitus-type II. Hence,
inhibiting α-amylase activity is a potential drug discovery approach for treating this chronic …

[PDF][PDF] Designing of Novel Quinolines Derivatives as Hepatocellular Carcinoma Inhibitors by Using In silico Approaches

R El-Mernissi, KE Khatabi… - Biointerface …, 2022 - biointerfaceresearch.com
Cancer is one of the very common diseases requiring long-term treatment, tubulin plays an
important role in the development of cancer, and the use of colchicine binding site inhibitors …

Amino-Modified Perillyl Alcohol Derivatives: QSAR Modeling, Drug-Likeness Characteristics and Molecular Docking Investigations as an Activation of Apoptosis to …

M Lahyaoui, M Filali, R Sghyar, A Mazzah… - Moroccan Journal of …, 2025 - revues.imist.ma
Perillyl alcohol, a monoterpene, has drawn interest in medicinal chemistry due to its chemo-
preventive and therapeutic effects on a number of malignancies. In order to anticipate the …

NHC electrolytes for dye-sensitized solar cells

AT Salim, AJ Radhi, I Alrubaie… - Moroccan Journal of …, 2024 - revues.imist.ma
Due to its low cost, environmentally benign operation, and relatively high efficiency, dye-
sensitized solar cells (DSSCs) have garnered a great deal of scholarly attention. 1, 3 …

Discovering Promising Antileukemia Agents: Computational 2D-QSAR and ADMET Study on New Quinolinol Derivatives.

A Lahrache, H Taoufik, H Lamkadmi… - RHAZES: Green and …, 2024 - revues.imist.ma
Drug discovery requires the continuous development of new, more active agents with fewer
adverse effects. Within, In Silico approaches play a very important role in medicinal …