Nat-UV DB: A Natural Products Database Underlying of Veracruz-Mexico

F1000Research, Год журнала: 2025, Номер 14, С. 157 - 157

Опубликована: Фев. 4, 2025

Background Natural products databases are well-structured data sources that offer new molecular development opportunities in drug discovery, agrochemistry, food, cosmetics, and several other research disciplines or chemical industries. The crescent world’s interest the of these is related to exploration diversity geographical regions with rich biodiversity. Methods In this work, we introduce discuss Nat-UV DB, first natural database from a coastal zone Mexico. We its construction, curation, chemoinformatic characterization their content, space coverage compared compound databases, like approved drugs, Mexican (BIOFACQUIM UNIIQUIM databases) Latin American (LaNAPDB). Results DB comprises 227 compounds contain 112 scaffolds, which 52 not present previous product databases. have similar size, flexibility, polarity previously reported datasets. Conclusions higher structural scaffold than but they low contrast reference This serves as valuable addition global landscape, bridging gaps exploring biodiversity-rich regions.

Язык: Английский

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Growth vs. Diversity: A Time-Evolution Analysis of the Chemical Space

bioRxiv (Cold Spring Harbor Laboratory), Год журнала: 2025, Номер unknown

Опубликована: Фев. 23, 2025

Abstract Chemical space is a core and theoretical concept in cheminformatics, it also has practical applications drug discovery other research areas. frequently associated with the number of molecules universe (e.g., chemical universe). It well known that compounds (both synthesized ones) rapidly increasing. would be obvious to affirm expanding (as proxy growth). But diversity compound libraries growing? In this study, we tackle question by assessing quantitatively time evolution terms as measured molecular fingerprints. To task, employed innovative cheminformatics methods assess progress over available public domain. Using iSIM BitBIRCH clustering algorithm, conclude that, based on fingerprints used represent structures, just an increasing cannot directly translated for analyzed libraries. With these tools, have identified what releases contributed library zones did.

Язык: Английский

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Design, synthesis, and biological evaluation of tetrahydropyrimidine analogue as GSK-3β/Aβ aggregation inhibitor and anti-Alzheimer’s agent

Bioorganic Chemistry, Год журнала: 2024, Номер 153, С. 107811 - 107811

Опубликована: Сен. 7, 2024

Язык: Английский

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Exploring the Benzazoles Derivatives as Pharmacophores for AChE, BACE1, and as Anti-Aβ Aggregation to Find Multitarget Compounds against Alzheimer’s Disease

Molecules, Год журнала: 2024, Номер 29(19), С. 4780 - 4780

Опубликована: Окт. 9, 2024

Despite the great effort that has gone into developing new molecules as multitarget compounds to treat Alzheimer's disease (AD), none of these have been approved this disease. Therefore, it will be interesting determine whether benzazoles such benzimidazole, benzoxazole, and benzothiazole, employed pharmacophores, could act drugs. AD is a multifactorial in which several pharmacological targets identified-some are involved with amyloid beta (Aβ) production, secretase (BACE1) aggregation, while others cholinergic system acetylcholinesterase (AChE) butirylcholinesterase (BChE) nicotinic muscarinic receptors, well hyperphosphorylation microtubule-associated protein (tau). In review, we describe silico vitro evaluation on three important AD: AChE, BACE1, Aβ. Benzothiazoles benzimidazoles best drugs for because they widely evaluated AChE inhibitors, forming π-π interactions W286, W86, Y72, F338, gorge catalytic site. addition, sulfur atom from benzothiazol interacts S286 aromatic ring W84, having an IC

Язык: Английский

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New Insights into the Development of Donepezil-Based Hybrid and Natural Molecules as Multi-Target Drug Agents for Alzheimer’s Disease Treatment

Molecules, Год журнала: 2024, Номер 29(22), С. 5314 - 5314

Опубликована: Ноя. 11, 2024

Alzheimer's disease (AD) involves a complex pathophysiology with multiple interconnected subpathologies, including protein aggregation, impaired neurotransmission, oxidative stress, and microglia-mediated neuroinflammation. Current treatments, which generally target single subpathology, have failed to modify the disease's progression, providing only temporary symptom relief. Multi-target drugs (MTDs) address several aggregation of pathological proteins. In this review, we cover hybrid molecules published between 2014 2024. We offer an overview strategies employed in drug design approaches that led notable improvements reduced hepatotoxicity. Our aim is insights into potential development new drugs. This highlights multi-target featuring heterocycles

Язык: Английский

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Rethinking the 'Best Method' Paradigm: The Effectiveness of Hybrid and Multidisciplinary Approaches in Chemoinformatics

Artificial Intelligence in the Life Sciences, Год журнала: 2024, Номер unknown, С. 100117 - 100117

Опубликована: Ноя. 1, 2024

Язык: Английский

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