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Current treatments for diabetes mellitus are ineffective, as evidenced by the rise in diabetes cases. This has forced researchers to develop novel chemicals as drugs to block the enzyme alpha-amylase as the severe way to treat diabetes disease. Many previous studies were done to determine the biological activity of a set of molecules isolated from medicinal plants. Morocco is renowned for the abundance of plants it has and for the traditional medical uses of these plants, which drives us to employ our cultural heritage and the variety of our nation's natural resources in the therapeutic area. In the current study, extensive research was conducted to compile a group of phytoconstituents derived from Moroccan plants and used in conventional Moroccan medicine to treat local illnesses. To assess the stability of the generated complexes, molecular docking of the investigated compounds was carried out in the active site of 4 distinct alpha-amylase proteins. The remaining compounds with a high negative binding affinity were then subjected to the ADMET analysis to determine their pharmacological characteristics. The findings showed that two drugs have strong binding affinity for the target proteins and may be used orally as potential alpha-amylase inhibitors. The results of molecular dynamics analysis and MMGBSA calculation were used to validate the optimal stability of created complexes (L97 with studied proteins 1HNY, 1OSE, 1UA7 and 1BAG).

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To research, evaluate, and invent novel compounds that inhibit SARS-CoV-2 activity, a series of reported 39 substituted 9, 10-dihydrophenanthrene derivatives were subjected to a quantitative structure-activity relationship (QSAR) study. Gaussian 09 and ChemOffice programs were used to calculate the molecular descriptors employed to determine their impact on the studied activity. Then we reduced the number of descriptors by eliminating the redundant information using principal component analysis (PCA). The creation of molecular models was done by using multiple linear regression (MLR) according to the principles established by the Organization for Economic Co-operation and Development (OECD) and the validation by using external and internal validation, Y-randomization tests, and domain of applicability. Moreover, we evaluated the toxicity of developed compounds using ADMET and Molecular docking to determine their optimal position to form a stable complex. As a result, four molecules may be used to develop a novel drug that can inhibit SARS-CoV-2 without causing the side effect.