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Publications related to Medicinal Chemistry (10,000)
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Steroidal alkaloids possess the basic steroidal skeleton with a nitrogen atom in rings or side chains incorporated as an integral part of the molecule. They have demonstrated a wide range of biological activities, and some of them have even been developed as therapeutic drugs, such as abiraterone acetate (Zytiga®), a blockbuster drug, which has bee...
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KRAS mutation occurs in nearly 30% of human cancers, yet the most prevalent and oncogenic KRAS(G12D) variant still lacks inhibitors. Herein, we designed a series of potent inhibitors that can form a salt bridge with KRAS’s Asp12 residue. Our ITC results show that these inhibitors have similar binding affinity with both GDP-bound and GTP-bound KRAS(...
Article
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Heterocyclic compounds are present abundantly in nature. Nitrogen containing heterocyclic compounds are an important class which made significant contributions to medicinal chemistry. Oxadiazole derivatives are scaffolds which exhibit wide range of biological applications. The title compound was synthesized and crystallizes in the orthorhombic crys...
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Axially chiral biaryl motifs possessing ortho-heteroatom-substituted functionalities exist widely in the structures of natural products and have served as foundation for constructing prominent chiral organocatalysts, ligands, functional materials, and even bioactive molecules. However, a general and enantioselective synthesis of such chiral structu...
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The development of new anticancer compounds is one of the challenges of bioinorganic and medicinal chemistry. Naringenin and its metal complexes have been recognized as promising inhibitors of cell proliferation, having enormous potential to act as an antioxidant and antitumorigenic agent. Lung cancer is the second most commonly diagnosed type of c...
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Inhibition of microsomal prostaglandin E2 synthase-1 (mPGES-1) is promising for designing novel nonsteroidal anti-inflammatory drugs, as they lack side-effects associated with inhibition of cyclooxygenase enzymes. Azole compounds are nitrogen-containing heterocycles and have a wide use in medicine and are considered as promising compounds in medici...
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Small ubiquitin-like modifier (SUMO)/sentrin-specific protease 1, (SENP1) is a cysteine protease that promotes SUMO maturation and deSUMOylation of target proteins and regulates transcription factors or co-regulatory factors to mediate gene transcription. Many studies have shown that SENP1 is the driving factor for a multitude of cancers including...
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Poly (ADP-ribose) Polymerase-1 (PARP-1) is a member of 17 membered PARP family having diversified biological functions such as synthetic lethality, DNA repair, apoptosis, necrosis and histone binding, etc. The U.S. FDA has approved four PARP-1 inhibitors, namely Olaparib, Rucaparib, Niraparib, and Talazoparib. And, Veliparib has entered the late st...
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Within the field of medicinal chemistry, 1,2-disubstituted benzimidazoles represent a privileged class of nitrogen-based heterocycles but, unlike 2-substitued derivatives, few synthetic methods have been reported. In this context, we developed a rapid, metal-free, and straightforward method to prepare a series of 1,2-disubstituted-1H-benzo[d]imidaz...
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Prostacyclin (PGI2) is a natural hormone that has primarily been explored for its potent vasodilation activity and inhibition of platelet aggregation. The chemical structure of prostacyclin has intrinsic instability in aqueous solutions that limited its analysis and clinical use. Therefore, different analogues have been designed and synthesized wit...
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Pyrazole and its derivatives are considered a privileged N-heterocycle with immense therapeutic potential. Over the last few decades, the pot, atom, and step economy (PASE) synthesis of pyrazole derivatives by multicomponent reactions (MCRs) has gained increasing popularity in pharmaceutical and medicinal chemistry. The present review summarizes th...
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Imidazolidine-2-thione substructure represents a pharmaceutically attractive scaffold, being included in different antimicrobial, anticancer and pesticide agents. To further evaluate the pharmaceutical potential of this chemical moiety, imidazolidine-2-thione was reacted with atypical Vilsmeier adducts, obtained by the condensation between dimethyl...
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Nucleic acids play a central role in human biology, making them suitable and attractive tools for therapeutic applications. While conventional drugs generally target proteins and induce transient therapeutic effects, nucleic acid medicines can achieve long-lasting or curative effects by targeting the genetic bases of diseases. However, native oligo...
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Pyrazines and pyridazines fused to 1,2,3-triazoles comprise a set of heterocycles obtained through a variety of synthetic routes. Two typical modes of constructing these heterocyclic ring systems are cyclizing a heterocyclic diamine with a nitrite or reacting hydrazine hydrate with dicarbonyl 1,2,3-triazoles. Several unique methods are known, parti...
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In this study, firstly, 22 thiosemicarbazone derivatives (3a-y) were synthesized. Then, ADME parameters, pharmacokinetic properties, drug-like structures, and suitability for medicinal chemistry of these molecules were studied theoretically by using SwissADME and admetSAR programs. According to the results of these theoretical studies, it can be sa...
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Strained bicyclic substructures are increasingly relevant in medicinal chemistry discovery research because of their role as bioisosteres. Over the last decade, the successful use of bicyclo[1.1.1]pentane (BCP) as a para-disubstituted benzene replacement has made it a highly valuable pharmacophore. However, various challenges, including limited and...
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Chemical processes are usually catalytic transformations. The use of catalytic reagents can reduce the reaction temperature, decrease reagent-based waste, and enhance the selectivity of a reaction potentially avoiding unwanted side reactions leading to green technology. Chemical processes are also frequently based on multicomponent reactions (MCRs)...
Research
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In this research, we explored various state-of-the-art biomedical-specific pre-trained Bidirectional Encoder Representations from Transformers (BERT) models for the National Library of Medicine - Chemistry (NLM CHEM) and LitCovid tracks in the BioCreative VII Challenge, and propose a BERT-based ensemble learning approach to integrate the advantages...
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p53, encoded by the tumor suppressor gene TP53, is one of the most important tumor suppressor factors in vivo and can be negatively regulated by MDM2 through p53–MDM2 negative feedback loop. Abnormal p53 can be observed in almost all tumors, mainly including p53 mutation and functional inactivation. Blocking MDM2 to restore p53 function is a hotspo...
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N -acylhydrazones are considered privileged structures in medicinal chemistry, being part of antimicrobial compounds (for example). In this study we show the activity of N -acylhydrazone compounds, namely AH1, AH2, AH4, AH5 in in vitro tests against the chloroquine-resistant strain of Plasmodium falciparum (W2) and against WI26 VA-4 human cell line...
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A series of thiosemicarbazone (TSCN) compounds including ((E)-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC1), (E)-N-ethyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide (TSC2), and (E)-N-phenyl-2-((E)-1-(2-(p-tolyl)hydrazono)propan-2-ylidene)hydrazine-1-carbothioamide) (TSC3) were synth...
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Monosaccharide derivatives are important in the field of biological chemistry because of their effectiveness against bacterial pathogens, as well as to synthesize biologically active products. Designing novel antibacterial agents with new structural scaffolds that combat drug-resistant pathogens is an urgent task. Therefore, the present study targe...
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Hepatitis C virus (HCV) infection has become a global health problem with enormous risks. Nonstructural protein 5B (NS5B) RNA-dependent RNA polymerase (RdRp) is a component of HCV, which can promote the formation of the viral RNA replication complex and is also an essential part of the replication complex itself. It plays a vital role in the synthe...
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Optically active N-heterocycles are important building blocks in organic synthesis and medicinal chemistry. However, an enantioselective synthetic protocol with excellent compatibility across the normal-sized, medium-sized, and macro-sized rings remains largely rare. We herein report a Pd-catalyzed highly enantioselective ring-closing aminomethylam...
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A one-pot multicomponent reaction of a variety of benzaldehydes, dimedone, and 1H-1,2,4-triazol-3-amine for the efficient synthesis of quinazolinone derivatives under green conditions is reported. It was proved that MIL-101(Cr) could carry out successfully this multicomponent strategy to afford target products in high yields. The scope and limitati...
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Control of liver fluke infections remains a significant challenge in the livestock sector due to widespread distribution of drug resistant parasite populations. In particular, increasing prevalence and economic losses due to infection with Fasciola hepatica is a direct result of drug resistance to the gold standard flukicide, triclabendazole. Susta...
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Decoquinate (DQ) is an antimicrobial agent commonly used as a feed additive for birds for human consumption. Its use as an additive is well established, but DQ has the potential for therapy as an antimicrobial drug for veterinary treatment and its optimized derivatives and/or formulations, mainly nanoformulations, have antimicrobial activity agains...
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LIM Kinases are important actors in the regulation of cytoskeleton dynamics by controlling microtubule and actin filament turnover. The signaling pathways involving LIM kinases for actin filament remodeling are well established. They are downstream effectors of small G proteins of the Rho-GTPases family and have become promising targets for the tre...
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Tuberculosis (TB) is the oldest human infection disease. Mortality from TB significantly decreased in the 20th century, because of vaccination and the widespread use of antibiotics. However, about a third of the world’s population is currently infected with Mycobacterium tuberculosis (Mtb) and the death rate from TB is about 1.4–2 million people pe...
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Dengue virus (DENV) is a danger to more than 400 million people in the world, and there is no specific treatment. Thus, there is an urgent need to develop an effective method to combat this pathology. NS2B/NS3 protease is an important biological target due it being necessary for viral replication and the fact that it promotes the spread of the infe...
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Nuclear factor erythroid 2-related factor 2 (Nrf2) signaling has become a key pathway for cellular regulation against oxidative stress and inflammation, and therefore an attractive therapeutic target. Several organosulfur compounds are reportedly activators of the Nrf2 pathway. Organosulfur compounds constitute an important class of therapeutic age...
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The cytochrome P450 family of enzymes (CYPs) are important targets for medicinal chemistry. Recently, CYP1B1 has emerged as a key player in chemotherapy resistance in the treatment of cancer. This enzyme is overexpressed in a variety of tumors, and is correlated with poor treatment outcomes; thus, it is desirable to develop CYP1B1 inhibitors to res...
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Quinoline, which consists of benzene fused with N-heterocyclic pyridine, has received considerable attention as a core template in drug design because of its broad spectrum of bioactivity. This review aims to present the recent advances in chemistry, medicinal potential and pharmacological applications of quinoline motifs to unveil their substantia...
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Thiazolidine-2,4-dione core is widely used in the medicinal chemistry of different types of potential drug-like small molecules. In the present work, the synthesis of a novel non-condensed thiazolidine-2,4-dione-bearing derivative is reported by the two-step cost-effective approach including alkylation and Knoevenagel condensation. The structure of...
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Lathyrane diterpenoids are one of the primary types of secondary metabolites present in the genus Euphorbia and one of the largest groups of diterpenes. They are characterized by having a highly oxygenated tricyclic system of 5, 11 and 3 members. These natural products and some synthetic derivatives have shown numerous interesting biological activi...
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Nowadays scholars are very interested to use integral transforms methods for solving the problems of Engineering, Medicine, Chemistry, Economics, Physics, National Defence, Geology, Biology and Social Sciences because these methods provide the analytical solutions of the problems. In this paper, authors discussed a new application of Anuj transform...
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Chiral organoborons are of great value in asymmetric synthesis, functional materials, and medicinal chemistry. The development of chiral bis(boryl) alkanes, especially optically enriched 1,1-diboron compounds, has been greatly inhibited by the lack of direct synthetic protocols. Therefore, it is very challenging to develop a simple and effective st...
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Available online HIV-1 capsid protein (CA) has emerged as a promising target for antiviral treatment considering its structural and regulatory roles in HIV-1 replication. Here, we disclose the design, synthesis, biological assessment, and mechanism investigation of a novel series of phenylalanine derivatives gained by further structural modificatio...
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The 1,2,3-Triazole derivatives containing the sulfonyl group have proved their biological importance in medicinal chemistry and drug design. In this sense, we describe the regioselective synthesis of 2-(phenylsulfonyl)-2H-1,2,3-triazole 3 in good yield through a classical sulfonamidation reaction of 1H-1,2,3-triazole 1 with benzenesulfonyl chloride...
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The rhodanine core is a well-known privileged heterocycle in medicinal chemistry. The rhodanines, as subtypes of thiazolidin-4-ones, show a broad spectrum of biological activity, including anticancer properties. This review aims to analyze the anticancer features of the rhodanines described over the last decade in the scientific literature. The str...
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A series of copper-based photocatalysts of the type Cu(NN)(BINAP)BF4 were synthesized bearing π-extended diimine ligands. Their behavior in several photocatalytic processes were evaluated and revealed acceptable levels of activity in an SET process, but negligible activity in PCET or ET processes. Suitable activity in ET processes could be restored...
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Carica papaya L. (C. papaya) is a well-known traditional Indian medicinal plant used to treat various ailments such as dengue fever, diabetes, etc. Due to lack of quality and safety evidence, the present study is aimed for quantitative evaluation of carpaine in dried leaves of C. papaya using HPTLC method and its ADME analysis. The dried coarse pow...
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Human dihydroorotate dehydrogenase (hDHODH) is an enzyme belonging to a flavin mononucleotide (FMN)-dependent family involved in de novo pyrimidine biosynthesis, a key biological pathway for highly proliferating cancer cells and pathogens. In fact, hDHODH proved to be a promising therapeutic target for the treatment of acute myelogenous leukemia, m...
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Focal adhesion kinase (FAK) is a non-receptor tyrosine kinase over-expressed in different solid cancers. In recent years, FAK has been recognized as a new target for the development of antitumor agents, useful to contrast tumor development and metastasis formation. To date, studies on the role of FAK and FAK inhibitors are of great interest for bot...
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The field of medicinal (organic, bioinorganic, and coordination) chemistry as well as the interdisciplinary studies related to medicine is a rapidly developing area of study [...]
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Heterocyclic compounds containing nitrogen together with an oxygen atom in their structures are an important class of medicinal chemistry compounds due to their interesting diverse biological applications. Some compounds including carbazole ring, which are aromatic organic compounds in tricyclic structure, show biological activity in a wide spectru...
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Increased interest in the trifluoromethoxy group in organic synthesis and medicinal chemistry has induced a demand for new, selective, general, and faster methods applicable to natural products and highly functionalized compounds at a later stage of hit-to-lead campaigns. Applying pyrylium tetrafluoroborate, we have developed a mechanochemical prot...
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Extracellular ATP is a critical signaling molecule that is found in a wide range of concentrations across cellular environments. The family of nonselective cation channels that sense extracellular ATP, termed P2X receptors (P2XRs), is composed of seven subtypes (P2X1-P2X7) that assemble as functional homotrimeric and heterotrimeric ion channels. Ea...
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Miniproteins exhibit great potential as scaffolds for drug candidates due to their well-defined structure and good synthetic availability. Because of recently described methodologies for their de novo design, the field of miniproteins is emerging and can provide molecules that effectively bind to problematic targets, i.e., those that have been prev...
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LOX (Lysyl oxidase) and LOX like 1–4 (LOXL1–4) are amine oxidases that catalyse the cross-linking of elastin and collagen in the extracellular matrix (ECM). This activity can facilitate cell migration and the formation of metastases. Consequently, inhibition of these enzymes and, in particular of LOXL2, has been suggested as a therapeutic strategy...
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Adenosine receptors (ARs) are ubiquitously distributed throughout the mammalian body where they are involved in an extensive list of physiological and pathological processes that scientists have only begun to decipher. Resultantly, AR agonists and antagonists have been the focus of multiple drug design and development programmes within the past few...
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Benzimidazole is an important heterocyclic organic compound which has a structural analogy to nucleotides found in human body and hence is an important pharmacophore in medicinal chemistry. The anti-cancer activities for a diverse set of benzimidazole as anti-cancer agents against breast cancer cell line (MCF7) assay have been subjected to 3D-QSAR...
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Quinazoline‐2,4(1H,3H)‐dione is a significant class of N‐fused heterocyclic with a wide range of biological functions, including: anti‐HIV, anticancer, antifungal, antibacterial, antimutagenic, anticoccidial, anticonvulsant, anti‐inflammatory, antidepressant, antimalarial, antioxidant, antileukemic, and antileishmanial activities, and other activit...
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Since the discovery of the caspase‐2 (Casp2)‐mediated ∆tau314 cleavage product and its associated impact on tauopathies such as Alzheimer's disease, the design of selective Casp2 inhibitors has become a focus in medicinal chemistry research. In the search for new lead structures with respect to Casp2 selectivity and drug‐likeness, we have taken an...