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The chlorine atom plays a vital role in drug design, yet the benefits of chlorine in 250 FDA-approved chlorine-containing drugs have not been studied properly. To see the "magic chloro" effect, computational studies have been carried out for 35 inhibitors, which are numbered as 12 complexes with (parent (-H), one chlorine, or two chlorine) substituents. The physicochemical properties are studied by conceptual density functional theory (CDFT).
View Article and Find Full Text PDFExhaustive design and screening of novel antipsychotic compounds with improved pharmacodynamics and blood-brain barrier permeation properties.
J Biomol Struct Dyn
December 2023
Laboratory of Chemoinformatics, Infochemistry Scientific Center, ITMO University, Saint-Petersburg, Russia.
Antipsychotic drugs or neuroleptics are widely used in the treatment of psychosis as a manifestation of schizophrenia and bipolar disorder. However, their effectiveness largely depends on the blood-brain barrier (BBB) permeation (pharmacokinetics) and drug-receptor pharmacodynamics. Therefore, in this study, we developed and implemented the pipeline to design novel compounds (n = 260) as leads using the standard drug scaffolds with improved PK/PD properties from the standard scaffolds.
View Article and Find Full Text PDFFungal natural products galaxy: Biochemistry and molecular genetics toward blockbuster drugs discovery.
Adv Genet
August 2021
Department of Biochemistry, University of Turku, Turku, Finland. Electronic address:
Secondary metabolites synthesized by fungi have become a precious source of inspiration for the design of novel drugs. Indeed, fungi are prolific producers of fascinating, diverse, structurally complex, and low-molecular-mass natural products with high therapeutic leads, such as novel antimicrobial compounds, anticancer compounds, immunosuppressive agents, among others. Given that these microorganisms possess the extraordinary capacity to secrete diverse chemical scaffolds, they have been highly exploited by the giant pharma companies to generate small molecules.
View Article and Find Full Text PDFThe current status of antimalarial drug research with special reference to application of QSAR models.
Comb Chem High Throughput Screen
September 2015
Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
Malaria, the most virulent parasitic disease, has become a devastating health problem in tropical and subtropical regions, especially in Africa, due to favorable temperature and rainfall conditions for the development of the causative vector. Due to the spread of multidrug resistance to the marketed antimalarial drugs including the "magic bullet" artemisinin, discovery and development of new antimalarial drugs is one of the utmost challenges. Different government and non-government chemical regulatory authorities have recommended the application of non-animal, alternative techniques and in particular, in silico, methods in order to provide information about the basic physicochemical properties as well as the ecological and human health effects of chemicals before they reach into the market for public use.
View Article and Find Full Text PDFFirst report on exploring structural requirements of α and β thymidine analogs for PfTMPK inhibitory activity using in silico studies.
Biosystems
September 2013
Drug Theoretics and Cheminformatics Laboratory, Division of Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India.
With the emergence of multi-drug resistance of the currently available antimalarial drugs including the "magic bullet" artemisinin derivatives in the market, there is an urgent need for discovery and development of new potent antimalarial molecules. The present work deals with quantitative structure-activity relationship (QSAR) modeling, pharmacophore mapping and docking studies of a series of 35 thymidine analogs as inhibitors of Plasmodium falciparum thymidylate kinase (PfTMPK), an enzyme that catalyzes phosphorylation of thymidine monophosphate (TMP) to thymidine diphosphate (TDP). The models were validated both internally and externally and significant statistical results were obtained, indicating the robustness and reliability of the developed models.
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