Chalcones as a basis for computer-aided drug design: innovative approaches to tackle malaria.

Computer-aided drug design approaches were applied to identify chalcones with antiplasmodial activity. The virtual screening was performed as follows: structural standardization of in-house database of chalcones; identification of potential protein targets for the chalcones; homology modeling of the predicted targets; molecular docking studies; and experimental validation. Using these models, we prioritized 16 chalcones with potential antiplasmodial activity, for further experimental evaluation.

Computer-aided identification of novel anti-paracoccidioidomycosis compounds.

Aim: The shape-based virtual screening was used for the identification of new compounds anti-paracoccidioidomycosis (PCM).

Materials & Methods: The study was performed according to the following steps: collection and curation of a dataset of quinolinyl N-oxide chalcones with anti-PCM activity, development and validation of shape-based models, application of the best model for virtual screening, and experimental validation.

Results & Conclusion: Among 31 computational hits, eight compounds showed potent antifungal activity and low cytotoxicity for mammalian cells.

Chalcone Derivatives: Promising Starting Points for Drug Design.

Medicinal chemists continue to be fascinated by chalcone derivatives because of their simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a variety of promising biological activities. However, chalcones have still not garnered deserved attention, especially considering their high potential as chemical sources for designing and developing new effective drugs. In this review, we summarize current methodological developments towards the design and synthesis of new chalcone derivatives and state-of-the-art medicinal chemistry strategies (bioisosterism, molecular hybridization, and pro-drug design).

QSAR-driven design, synthesis and discovery of potent chalcone derivatives with antitubercular activity.

New anti-tuberculosis (anti-TB) drugs are urgently needed to battle drug-resistant Mycobacterium tuberculosis strains and to shorten the current 6-12-month treatment regimen. In this work, we have continued the efforts to develop chalcone-based anti-TB compounds by using an in silico design and QSAR-driven approach. Initially, we developed SAR rules and binary QSAR models using literature data for targeted design of new heteroaryl chalcone compounds with anti-TB activity.

Computer-aided discovery of two novel chalcone-like compounds active and selective against Leishmania infantum.

Leishmaniasis are infectious diseases caused by parasites of genus Leishmania that affect affects 12 million people in 98 countries mainly in Africa, Asia, and Latin America. Effective treatments for this disease are urgently needed. In this study, we present a computer-aided approach to investigate a set of 32 recently synthesized chalcone and chalcone-like compounds to act as antileishmanial agents.