Introduction Most methods in molecular and drug design are currently based on
physicochemical descriptors. However, molecular topology, which relies on topological …

This study was aimed at probing the modulatory influence of polyflavonoids extracted from
Citrus aurantifolia, lemon peel extract (LPE-polyflavonoids), on attenuating diabetes mellitus …

Abstract α-Amylase (EC. 3.2. 1.1) is a ubiquitous digestive endoamylase. The abrupt rise in
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …

Background: There are a great number of tools that can be used in QSAR/QSPR studies;
they are implemented in several programs that are reviewed in this report. The usefulness of …

The objective of this study was to develop and verify a QSAR model for predicting the
antitubercular effects of trisubstituted benzimidazole derivatives. For this study, 50 …

With the advancement of combinatorial chemistry and big data, drug repositioning has
boomed. In this sense, machine learning and artificial intelligence techniques offer a priori …

The search for new therapies for the treatment of Arterial hypertension is a major concern in
the scientific community. Here, we employ a computational biochemistry protocol to evaluate …

In this study, QSAR models were built for the prediction of pEC50 (M) for the A 2A adenosine
receptor with the help of a cured experimental dataset of 112 ligands. The molecular …

Cardiovascular diseases (CVD) pose a significant global health challenge, requiring
innovative therapeutic strategies. Vasodilators, which are central to vasodilation and blood …

Aim: The primary objective of this investigation was the synthesis, spectral interpretation and
evaluation of the α-amylase inhibition of rationally designed thiazolidinedione–triazole …