A Combined Computational Methodology for the Discovery of Hit Compounds with Putative Insect Repellency Properties
Sign Up to like & getrecommendations! Published in 2022 at "ChemMedChem"
DOI: 10.1002/cmdc.202200271
Abstract: Mosquitoes and other hematophagous arthropods, the primary vectors of multiple parasites and viruses, are responsible for the transmission of serious diseases to humans. Nowadays, the interest is focused on the development of novel repellents to… read more here.
Keywords: methodology; methodology discovery; hit compounds; computational methodology ... See more keywords
Identification of PARP14 inhibitors using novel methods for detecting auto-ribosylation.
Sign Up to like & getrecommendations! Published in 2017 at "Biochemical and biophysical research communications"
DOI: 10.1016/j.bbrc.2017.03.052
Abstract: Poly(ADP-ribose) polymerases (PARPs) use nicotinamide adenine dinucleotide (NAD+) as a co-substrate to transfer ADP-ribose when it releases nicotinamide as the metabolized product. Enzymes of the PARP family play key roles in detecting and repairing DNA,… read more here.
Keywords: auto ribosylation; detecting auto; hit compounds; parp14 ... See more keywords
Methoxylated 2'-hydroxychalcones as antiparasitic hit compounds.
Sign Up to like & getrecommendations! Published in 2017 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2016.12.017
Abstract: Chalcones display a broad spectrum of pharmacological activities. Herein, a series of 2'-hydroxy methoxylated chalcones was synthesized and evaluated towards Trypanosoma brucei, Trypanosoma cruzi and Leishmania infantum. Among the synthesized library, compounds 1, 3, 4,… read more here.
Keywords: hit compounds; methoxylated hydroxychalcones; chemistry; hydroxychalcones antiparasitic ... See more keywords
Characterization of Hit Compounds Identified from High-throughput Screening for their Effect on Blood–brain Barrier Integrity and Amyloid-β Clearance: In Vitro and In Vivo Studies
Sign Up to like & getrecommendations! Published in 2018 at "Neuroscience"
DOI: 10.1016/j.neuroscience.2018.03.028
Abstract: In Alzheimer's disease (AD) the blood-brain barrier (BBB) is compromised, thus therapeutic targeting of the BBB to enhance its integrity and function could be a unique approach to treat, slow or hold the progression of… read more here.
Keywords: blood brain; hit compounds; vivo; integrity ... See more keywords
Exploiting butyrylcholinesterase inhibitors through a combined 3-D pharmacophore modeling, QSAR, molecular docking, and molecular dynamics investigation
Sign Up to like & getrecommendations! Published in 2023 at "RSC Advances"
DOI: 10.1039/d3ra00526g
Abstract: Alzheimer's disease (AD), a neurodegenerative condition associated with ageing, can occur. AD gradually impairs memory and cognitive function, which leads to abnormal behavior, incapacity, and reliance. By 2050, there will likely be 100 million cases… read more here.
Keywords: molecular docking; exploiting butyrylcholinesterase; molecular dynamics; hit compounds ... See more keywords
Abstract 2795: Screening and characterization of drugs that inhibit the ubiquitin-proteasome system
Sign Up to like & getrecommendations! Published in 2018 at "Cancer Research"
DOI: 10.1158/1538-7445.am2018-2795
Abstract: Pharmacological inhibition of proteasomal cysteine deubiquitinase (DUB) activity (i.e., USP14 and UCHL5 DUBs) has been shown to be particularly cytotoxic to cancer cells and to result in inhibition of tumor growth in several in vivo… read more here.
Keywords: hit compounds; proteasome; screening characterization; characterization drugs ... See more keywords
Introduction of novel drug targets against Staphylococcus aureus and proposing putative inhibitors against adenine N1 (m1A22)-tRNA methyltransferase (TrmK) using computer-aided drug discovery.
Sign Up to like & getrecommendations! Published in 2023 at "Current pharmaceutical design"
DOI: 10.2174/1381612829666230428105643
Abstract: BACKGROUND Nowadays, the emergence of methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant S. aureus (VRSA) strains has dramatically restricted the treatment options against this microorganism. Therefore, in this study, we aimed to discover new drug targets… read more here.
Keywords: staphylococcus aureus; hit compounds; novel drug; drug ... See more keywords
Identification of New KRAS G12D Inhibitors through Computer-Aided Drug Discovery Methods
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23031309
Abstract: Owing to several mutations, the oncogene Kirsten rat sarcoma 2 viral oncogene homolog (KRAS) is activated in the majority of cancers, and targeting it has been pharmacologically challenging. In this study, using an in silico… read more here.
Keywords: g12d inhibitors; molecular docking; kras g12d; pharmacophore model ... See more keywords
Hit Compounds and Associated Targets in Intracellular Mycobacterium tuberculosis
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27144446
Abstract: Mycobacterium tuberculosis (Mtb), the etiological agent of tuberculosis, is one of the most devastating infectious agents in the world. Chemical-genetic characterization through in vitro evolution combined with whole genome sequencing analysis was used identify novel… read more here.
Keywords: mycobacterium tuberculosis; tuberculosis; compounds associated; hit compounds ... See more keywords
Identifying Dopamine D3 Receptor Ligands through Virtual Screening and Exploring the Binding Modes of Hit Compounds
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28020527
Abstract: The dopamine D3 receptor (D3R) is an important central nervous system target for treating various neurological diseases. D3R antagonists modulate the improvement of psychostimulant addiction and relapse, while D3R agonists can enhance the response to… read more here.
Keywords: d3r; dopamine receptor; virtual screening; hit compounds ... See more keywords
Plant Terpenoids as Hit Compounds against Trypanosomiasis
Sign Up to like & getrecommendations! Published in 2022 at "Pharmaceuticals"
DOI: 10.3390/ph15030340
Abstract: Human African trypanosomiasis (sleeping sickness) and American trypanosomiasis (Chagas disease) are vector-borne neglected tropical diseases, caused by the protozoan parasites Trypanosoma brucei and Trypanosoma cruzi, respectively. These diseases were circumscribed to South American and African… read more here.
Keywords: compounds trypanosomiasis; trypanosomiasis; hit compounds; plant terpenoids ... See more keywords