A series of 42 Pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors regarded as promising antitumor agents to complement the existing therapies, was subjected to a three-dimensional quantitative activity relationship (3D QSAR). Different QSAR methods, comparative molecular field analysis (CoMFA), CoMFA region focusing, and comparative molecular similarity indice...

P38 kinases are the members of serine/threonine family and play a vital role in progression inflammation. In past two decades, numerous p38 kinase inhibitors have been reported, few them failed clinical trials. Recently, some entered trials for treatment Alzheimer’s disease. A potential opportunity exists medicinal chemistry discovery potent safe inhibitors. view this challenging opportunity, p...

According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme highlighted among main biological targets, since it most abundant of cysteine protease class from T. and involved entire life cycle essential regulating interaction between parasit...

UNLABELLED BACKGROUND The discovery of clinically relevant inhibitors of HIV-RT for antiviral therapy has proven to be a challenging task. To identify novel and potent HIV-RT inhibitors, the quantitative structure-activity relationship (QSAR) approach became very useful and largely widespread technique forligand-based drug design. METHODS We perform the two- and three-dimensional (2D and 3...

The β-amyloid precursor protein cleavage enzyme (BACE) has been conceived to be an attractive therapeutic target to control Alzheimer's disease (AD). Validated ligand-based pharmacophore mapping was combined with 3D QSAR modeling approaches that include CoMFA, CoMSIA and HQSAR techniques to identify structural and physico-chemical requirements for a potential BACE inhibitor using a database con...

Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments. In silico methods incorporated within a variety of drug discovery programs facilitate the identification development novel lead compounds. this study, we explore binding modes series benzhydroxamates derivatives developed histone deacetylase inhibitors Schistos...