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Sarfaraz K Niazi Department of Pharmaceutical Sciences, University of Illinois, Chicago, IL, 60612, USACorrespondence: Sarfaraz K Niazi, Email sniazi3@uic.eduAbstract: Quantum technologies—quantum computing, quantum se...

Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical compounds that align a set of desired physicochemical and biological properties...

Abstract Generative artificial intelligence is reshaping how researchers discover protein-binding compounds and develop them into drug candidates. Unlike traditional methods that screen existing molecules, structure-base...

The COVID-19 pandemic prompted several drug repositioning initiatives with the aim to rapidly deliver pharmacological candidates able to reduce SARS-CoV-2 dissemination and mortality. A major issue shared by many of the ...

Abstract Androgen receptor (AR) is a therapeutic target for prostate cancer. Despite effectively targeting its folded ligand-binding domain (LBD), resistance ultimately develops by mechanisms involving reactivation of AR...

ABSTRACT Background and Aims De novo drug design is the process of generating novel lead compounds that possess desirable pharmacological activities and optimal physicochemical properties for therapeutic development. In ...

Abstract The growing prevalence of multidrug-resistant Gram-negative pathogens highlights the urgent need for therapeutic strategies that complement traditional antibiotics by targeting essential virulence pathways. Glyc...

Pharmaceutical technology has increasingly integrated artificial intelligence (AI) in recent years. This technology offers significant benefits, including saving time and money while enhancing the understanding of the re...

The free-living nematode Caenorhabditis elegans has emerged as a powerful model for the study of the nervous system and human diseases and as a model for antiparasitic drug discovery. This nematode has also shown promise...

Parasitic nematodes of humans and animals cause dis- eases of major socio-economic importance globally. Con- trol of infections in both human and veterinary medicine currently relies mainly on chemotherapy, but resistanc...

Abstract Using biomedical foundation models (FMs) for inference on small cohorts, represents a promising and practical route to advance drug response biomarker discovery and target identification. Here, we demonstrate th...

Abstract Graph Neural Networks have emerged as a powerful paradigm for artificial intelligence driven drug discovery, offering molecular representation learning that surpasses many conventional approaches. Traditional ex...

Artificial intelligence (AI) is increasingly used to design and optimize small molecules. However, most current workflows remain centered on drug-candidate objectives, such as potency, ADMET, and drug-likeness, rather th...

Drug discovery research faces significant challenges, with around 90 % of candidate drugs failing in clinical trials. Traditional animal models do not always accurately reflect human physiology and pathology, leading to ...

Quinolines are well-established scaffolds in drug discovery and form the core of many FDA-approved medicines. Among their reduced analogues, hexahydroquinolines (HHQs) have gained increasing attention due to their struct...

Introduction: The identification of chemical compounds that interfere with SARS-CoV-2 replication continues to be a priority in several academic and pharmaceutical laboratories. Computational tools and approaches have th...

Ethosomes are novel lipid and ethanolic phospholipid vesicles that are primarily employed for medication administration through the skin. These nanocarriers are designed to carry therapeutic delivery of drugs with varyin...

Abstract The rapid growth of biological resources and associated research outputs has increased the complexity of resource discovery, access, and reuse across heterogeneous repositories. However, fragmented metadata sche...

Leishmaniasis is a public health disease that requires the development of more effective treatments and the identification of novel molecular targets. Since blocking the PI3K/AKT pathway has been successfully studied as ...

Peptides modulate many processes of human physiology targeting ion channels, protein receptors, or enzymes. They represent valuable starting points for the development of new biologics against communicable and non-commun...

Background: Intrahepatic cholangiocarcinoma (ICC) is an aggressive hepatobiliary malignancy characterized by a complex pathogenesis and poor prognosis. Telomere dysfunction and cellular senescence are involved in the pat...

There is a wealth of structural data on peptides that bind potential drug targets, serving as rich inspiration for designing small molecule inhibitors which can recapitulate key binding interactions while improving pharm...

Nyamplung (Calophyllum inophyllum L.) is reported to have ethnomedicinal benefits in traditional medicine systems. Leaves, fruit, seeds, flowers, stems, roots and essential oils are the parts that are often used. Previou...

Materias / palabras clave: antiprotozoal agents; drug discovery; heterocyclic compounds; pharmacological potential; quinoline