Browsing by Subject "Molecular modeling"
Now showing items 1-5 of 5
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Antifungal screening and in silico mechanistic studies of an in-house azole library
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Publisher and Date:(Wiley, 2019)Systemic Candida infections pose a serious public health problem with high morbidity and mortality. C. albicans is the major pathogen identified in candidiasis; however, non-albicans Candida spp. with antifungal resistance are now more prevalent. Azoles are first-choice antifungal drugs for candidiasis; however, they are ineffective for certain infections caused by the resistant strains. Azoles block ergosterol synthesis by inhibiting fungal CYP51, which leads to disruption of fungal membrane ...
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Antifungal screening and in silico mechanistic studies of an in-house azole library
Authors:
Publisher and Date:(2019)Systemic Candida infections pose a serious public health problem with high morbidity and mortality. C. albicans is the major pathogen identified in candidiasis; however, non-albicans Candida spp. with antifungal resistance are now more prevalent. Azoles are first-choice antifungal drugs for candidiasis; however, they are ineffective for certain infections caused by the resistant strains. Azoles block ergosterol synthesis by inhibiting fungal CYP51, which leads to disruption of fungal membrane ...
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Human dopamine transporter: the first implementation of a combined in silico/in vitro approach revealing the substrate and inhibitor specificities
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Publisher and Date:(Taylor & Francis Inc, 2019)Parkinson's disease (PD) is characterized by the loss of dopamine-generating neurons in the substantia nigra and corpus striatum. Current treatments alleviate PD symptoms rather than exerting neuroprotective effect on dopaminergic neurons. New drugs targeting the dopaminergic neurons by specific uptake through the human dopamine transporter (hDAT) could represent a viable strategy for establishing selective neuroprotection. Molecules able to increase the bioactive amount of extracellular dopamine ...
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In silico design of selective neuronal nitric oxide synthase inhibitors in order to prevent neurodegenerative diseases
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Publisher and Date:(Kadir Has University, 2013)Nitric Oxide syntheses (NOS) are the family of enzymes which catalyzes the oxidation L-Arginine amino acid to nitric oxide molecule (NO) L-citrulline. Mammals contain three different NOS isozymes: Neuronal NOS (nNOS, in the brain), inducible NOS (iNOS, in macrophage cells), endothelial NOS (eNOS, the inner walls of blood vessels). Nitric Oxide (NO) is an important messenger molecule, which regulates several physiological functions in cardiovascular system and neuronal cells in the brain. Indeed, ...
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De novo selective inhibitor design to neuronal NOS enzyme and exploration of the binding site
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Publisher and Date:(Kadir Has University, 2013)Neural Nitric Oxide Synthase (nNOS) is an enzyme that plays a significant role in neural signal transmission among brain cells by carrying on Nitric Oxide(NO) generation. nNOS is one of the member of Nitric Oxide Synthase (NOS) enzyme family and has three isoforms; nNOS, eNOS and iNOS. Since NO is a highly reactive compound, NOS isozymes have many distinct functionalities on neural, endothelial and immune systems respectively. Despite these functionalities, their binding sites show great similarities ...
