In the current era of high-throughput drug discovery and development, molecular modeling has become an indispensable tool for identifying, optimizing and prioritizing small-molecule drug candidates. The required background in computational chemistry...
Monoterpenoids are a structurally diverse class of natural products with a long-standing history of therapeutic use. Despite their promising bioactivities, their clinical development has been limited by dose-dependent toxicities, poor pharmacokinetic...
Chinese materia medica (CMM) refers to the medicinal substances used in traditional Chinese medicine. In recent years, CMM has become globally prevalent, and scientific research on CMM has increasingly garnered attention. Computer-aided drug design (...
To date, computational approaches have been recognized as a key component in drug design and discovery workflows [...]
Efficient chemical library design for high-throughput virtual screening and drug design requires a pre-screening filter pipeline capable of labeling aggregators, pan-assay interference compounds (PAINS), and rapid elimination of swill (REOS); identif...
Medicinal chemistry (MC) is an indispensable component of the pharmacy curriculum. The pharmacists’ unique knowledge of a medicine’s chemistry enhances their understanding of the pharmacological activity, manufacturing, storage, use, supply, and hand...
The SARS-CoV-2 (severe acute respiratory syndrome coronavirus 2019) etiological agent, which has a high contagiousness and is to blame for the outbreak of acute viral pneumonia, is the cause of the respiratory disease COVID-19. The use of natural pro...
Factor Xa (FXa) remains a clinically validated and chemically tractable anticoagulant target despite the therapeutic role of direct oral FXa inhibitors. Contemporary FXa inhibitor literature, however, is heterogeneous in scaffold design, endpoint rep...
Resistance to imatinib remains a therapeutic challenge, largely driven by point mutations within the kinase domain of the BCR-ABL, among which the T315I substitution constitutes the most clinically significant barrier. Ponatinib effectively inhibits...
Recent advances in computational drug discovery have significantly improved the search for effective treatments for skin cancer, where molecular docking and pharmacokinetics play an important role in identifying new drug-like compounds. This study ex...
Triple-negative breast cancer (TNBC) is an aggressive subtype lacking ER, PR, and HER2, which limits targeted therapies. Because EGFR is frequently overexpressed in TNBC, quinazoline derivatives were investigated as potential inhibitors using an inte...
With the development of computer tools over the past 20 years, molecular modeling, and more precisely molecular docking (molecular docking), has very quickly entered the field of pharmaceutical research. Our work consists of studying the inhibition o...
As a joint meeting, the 26th Medicinal Chemistry Conference of GP2A and 32nd Journées Franco-Belges de Pharmacochimie took place between 13th and 15th June at Asnelles sur Mer (Normandie, France), providing a unique opportunity for a wide grou...
Alkaloids found in multiple species, known as ‘driver species’, are more likely to be included in early-stage drug development due to their high biodiversity compared to rare alkaloids. Many synthetic approaches have been employed to hybr...
The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry. A qualitative and quantitative description of various intermolecular and intramolecular n...
An important property of arylboronic acids, particularly when considering their use in medicinal chemistry, is their pKa in aqueous solution. The results of computational determination of absolute pKas of arylboronic acids can be very disappointing i...
Medicinal chemists continue to be fascinated by chalcone derivatives because of their simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a variety of promising biological activities. However, chalcones have still not...
Predicting compound potency is a major task in computational medicinal chemistry, for which machine learning is often applied. This study systematically predicted compound potency values for 367 target-based compound activity classes from medicinal c...
Herbal medicines and natural products have been the most productive source of drug development and there is a large line of evidence on the applications of herbal medicines and natural products for the management of body function and the treatment of...
In today’s information-driven era, machine learning is revolutionizing medicinal chemistry, offering a paradigm shift from traditional, intuition-based, and often bias-prone methods to the prediction of chemical properties without prior knowled...
Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms. Here we perform computational stud...
High grade serous ovarian cancer (HGSOC) is the most common and aggressive ovarian cancer subtype with the worst clinical outcome due to intrinsic or acquired drug resistance. Standard treatment involves platinum compounds. Cancer development and che...
The Middle East Respiratory Syndrome coronavirus (MERS-CoV) remains a significant global health concern due to the absence of approved antiviral therapeutics. In this study, we developed a ligand-based machine learning framework to identify potential...
Background/Objectives: Pharmacokinetic and pharmacodynamic drug–drug interactions are major determinants of drug safety in polypharmacy, with potential consequences including reduced therapeutic efficacy, altered drug exposure, and increased ad...
Background/Objectives: Cyclooxygenase-2 (COX-2) is a well-established target in the development of anti-inflammatory drugs due to its central role in mediating inflammation. The identification of novel COX-2 inhibitors remains a key focus in pharmace...
The delta opioid receptor is a Gi-protein-coupled receptor (GPCR) with a broad expression pattern both in the central nervous system and the body. The receptor has been investigated as a potential target for a multitude of significant diseases includ...
Thiosemicarbazones are known for their versatile coordination behavior and wide-ranging applications in the field of materials science, catalysis, and medicinal chemistry. Several investigations have reported on the biological potential of transition...
Benzimidazole derivatives are a privileged family of heterocyclic compounds that have remarkable structural diversity and find various pharmacological and industrial applications. In this article, we report on their synthetic procedures, ranging from...
Quinoline is a bicyclic aromatic heterocycle composed of a fused benzene and pyridine ring, and it has held an important place in medicinal chemistry for nearly two centuries. F. Runge first isolated it from coal tar in 1834, and it was later found t...
This study aims to identify N-aryl-benzimidazolone analogs as potential inhibitors of the HSP90 protein, which is involved in various diseases. For this, we used computational techniques such as pharmacophoric modeling, virtual screening, in silico A...
The Cactaceae family is an important source of triterpenes and sterols. The wide uses of those plants include food, gathering, medicinal, and live fences. Several studies have led to the isolation and characterization of many bioactive compounds. Thi...
Artificial intelligence-driven molecular generation has become an increasingly used computational approach for proposing candidate chemical structures in early-stage drug discovery, yet the practical value of the molecules produced is often difficult...
Artificial intelligence (AI) has permeated various sectors, including the pharmaceutical industry and research, where it has been utilized to efficiently identify new chemical entities with desirable properties. The application of AI algorithms to dr...
Fingerprint (FP) representations of chemical structure continue to be one of the most widely used types of molecular descriptors in chemoinformatics and computational medicinal chemistry. One often distinguishes between two- and three-dimensional (2D...
Pristinamycin IIB (PIIB) is a potent antibiotic with limited use, due to some structural problems and also due to the bacterial resistance exhibited toward the antibiotic. A thorough study led to the design of novel analogues of PIIB, based on the in...
This commentary highlights the recent article published in Nature, June 2016, titled: “Proteome-wide covalent ligand discovery in native biological systems”. They screened the whole proteome of different human cell lines and cell lysates. Around 700...
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for the identification of hits, ge...
One of medicinal chemistry’s top priorities is the discovery of new molecules with anticancer potential. Compounds that interact with DNA are an intriguing family of chemotherapeutic medications used to treat cancer. Studies in this area have u...
The primary treatment for chronic myeloid leukemia (CML) involves first- and second-generation tyrosine kinase inhibitors (TKIs), such as imatinib, nilotinib, bosutinib, and dasatinib. However, these medications are ineffective against mutations in t...
One can foresee a very near future where ionic liquids will be used in applications such as biomolecular chemistry or medicine. The molecular details of their interaction with biological matter, however, are difficult to investigate due to the vast n...
Urease is a nickel-containing enzyme that is essential for the survival of several and often deadly pathogenic bacterial strains, including Helicobacter pylori. Notwithstanding several attempts, the development of direct urease inhibitors without sid...
South Africa is rich in diverse medicinal plants, and it is reported to have over 35% of the global Helichrysum species, many of which are utilized in traditional medicine. Various phytochemical studies have offered valuable insights into the chemist...
Advantages in CMOS MOSFET-based electronics served as a basis for modern ubiquitous computerization. At the same time, theoretical and practical developments in material science, analytical chemistry and molecular biology have presented the possibili...
Human serum albumin (HSA) is the most abundant carrier protein in the human body. Competition for the same binding site between different ligands can lead to an increased active concentration or a faster elimination of one or both ligands. Indomethac...
We present an overview of fundamental catalytic reactions of nucleophiles with π-systems in relation to gold chemistry. We present examples of reactions with gold-activated π-systems, alkynyl or allenyl moieties, and the regulation of their rea...
Childhood neuroblastoma (NB) is a malignant tumour that is a member of a class of embryonic tumours that have their origins in sympathoadrenal progenitor cells. There are five stages in the clinical NB staging system: 1, 2A, 2B, 3, 4S, and 4. For tho...
The growing number of studies on G protein-coupled receptors (GPCRs) family are a source of noticeable improvement in our understanding of the functioning of these proteins. GPCRs are responsible for a vast part of signaling in vertebrates and, as su...
Parkinson’s disease (PD) is the second most common neurodegenerative chronic disorder in older people, caused by the loss of dopaminergic neurons in the brain, which leads to dopamine depletion. Among its symptoms are resting tremor, rigidity,...
Parkinson’s disease is a neurodegenerative disorder characterized by the degeneration of dopaminergic neurons, resulting in multiple motor and cognitive impairments. Among the hypotheses proposed for its etiology, oxidative stress mediated by t...
Acute lymphoblastic leukemia (ALL) is the most common cancer in childhood; 30–50% of its cases are caused by the BCR-ABL1 fusion gene as a driver oncogene. In this research work, a study of the cytotoxic properties of phthalimido-1,3-thiazole d...
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