Letters in Drug Design & Discovery - Current Issue

This review aims to provide an updated overview of the relationship between Polycystic Ovary Syndrome (PCOS) and the development of various types of cancers. PCOS, a condition affecting approximately 5–10% of women of reproductive age, is characterized by oligo- or anovulation, hyperandrogenism, insulin resistance, type II diabetes, hyperlipidemia, obesity, and chronic stress. These factors collectively contribute t Read More

Transdermal drug administration has become increasingly popular in pharmaceutical research due to its potential to enhance drug bioavailability, patient compliance, and therapeutic effectiveness. Transdermal administration of proteins and peptides has proven to be a viable method for enhancing the therapeutic efficacy and patient adherence to biologic medications. Administering proteins and peptides through the gast Read More

BackgroundMulti-target drugs are gaining attention for treating chronic diseases. Phillygenin (C21H24O6), a compound in Forsythiae Fructus, demonstrates strong anti-inflammatory, antifibrotic, anticancer, antioxidant, and antimicrobial properties. Its polar functional groups allow for structural modifications, offering the potential for novel drug discovery and development.ObjectiveThis review provides an overview of P Read More

IntroductionFor a long period, traditional medicine has held a crucial role in maintaining cardiovascular homeostasis. However, very few scientific studies have investigated and reported information on the mechanism by which these plants act through their active ingredients. Presently, there is consideration for utilizing computer-assisted methods to incorporate predictive and dependable data in addition to experimental findings Read More

IntroductionMarine organisms are a rich source of metabolites that can be considered functional foods and produce new medicines against metabolic syndrome, including hypertension, dyslipidemia, hyperglycemia, obesity, insulin resistance, and hyperinsulinemia.MethodsA total of 609 publications were searching results, 283 were screened entirely, and 43 duplications were removed.ResultsThese compounds, found in Read More

Penicillin G Acylase (PGA) has emerged as a critical biocatalyst in pharmaceutical sciences, exceeding its traditional role in penicillin synthesis. Despite its industrial significance, challenges, including substrate specificity, stability under industrial conditions, and efficiency in immobilization, persist. Engineering enhanced enzyme variants and developing advanced immobilization techniques along with process optimization sha Read More

BackgroundEudragit L100, filled with miconazole and gelatinous polymeric eye drops, is designed to sustain the drug release and increase ocular effect.MethodsThe solvent diffusion technique was used to obtain the polymeric solution. The formulations developed were fully characterized and examined.ResultsThe optimized drug had a particle size of 71.15 2.3 nm, a zeta potential of approx. 2.57 to 0.76 mV, a polydispersity in Read More

ObjectiveThe current use of Vascular Endothelial Growth Factor Receptor 2 (VEGFR-2) inhibitors is often limited by low selectivity and adverse side effects, highlighting the urgent need for novel, highly selective agents targeting this receptor.MethodsBased on existing VEGFR-2 inhibitors, we employed computer-aided drug design (CADD) techniques to develop a virtual compound library using active docking fragments. Molecu Read More

Background and ObjectiveHepatocellular carcinoma (HCC) is a common hepatic malignant tumor severely affecting the life and health of people globally. Radix Sophorae Flavescentis (RSF) is a Chinese herbal medicine widely utilized in China. However, its main ingredients and mechanism have not been fully illustrated. The current study explored the potential mechanism of RSF treating HCC through network pharmacology Read More

BackgroundDiabetic nephropathy, a complex microvascular complication of diabetes, poses substantial health and economic challenges globally. ZWD, known for its multi-component composition, has demonstrated potential therapeutic effects in DN, yet its molecular mechanisms require further elucidation to support its clinical application.AimThis study aimed to comprehensively investigate the active components, target Read More

BackgroundPatients with COVID-19 often have an impact on populations with underlying co-infection. METTL3 plays a crucial role in numerous infectious diseases, making the research on broad-spectrum anti-infective drugs targeting METTL3 both captivating and compelling.ObjectiveThe study aims to identify anti-infection potential compounds targeting METTL3 using a comprehensive virtual screening approach.MethodsT Read More

BackgroundThe Nrf2-Keap1 pathway holds great significance in antioxidant defense mechanisms. This pathway has emerged as a pivotal clinical target for the development of highly potent therapeutic agents for neurodegenerative diseases. The Keap1-Nrf2 inhibitors covalently bind to the Keap1 protein, leading to modifications in cysteine residues. This computational study focused on the investigation of coumarin derivativ Read More

BackgroundSynthetic antibiotics are often much more potent than natural alternatives. They can effectively treat serious and life-threatening bacterial infections.MethodsThe chalcones were synthesized by Claisen-Schmidt condensation and characterized by FT-IR, 1HNMR, 13CNMR and MS methods. All the compounds underwent computational and in-vitro evaluations for antimicrobial and antioxidant properties.ResultsThe d Read More

BackgroundSignificant research efforts have been directed towards developing systems for enhancing the intracellular delivery of phosphate-substituted compounds, such as biologically active peptides and nucleotides. Phosphoramidates (P-N) are organophosphorus structures containing a single covalent bond between the P(V) and N(III) atoms. Three types of phosphoroamidates are discovered. Organophosphorus compo Read More

IntroductionDermatophytosis is a significant global health issue that poses a serious risk to public well-being. This fungal infection occurs when dermatophytes invade the outer surfaces of both human and animal bodies. The use of common anti-dermatophyte medications has some limitations due to their side effects and drug resistance. Herbal remedies offer broad-spectrum antimicrobial effects low toxicity, and ar Read More

BackgroundBreast cancer is the most common cancer in women. Tyrosine kinase inhibitors were developed to treat breast cancer. EGFR/ErbB1 inhibition has proved to be a promising target in breast carcinoma therapy. Drugs with benzimidazole nucleus have been approved by the FDA for cancer treatment.ObjectiveTo design and develop benzimidazole anticancer small molecules for EGFR inhibition for the treatment of bre Read More

BackgroundGastrointestinal (GI) disorders are a kind of common, but complicated disease that may be triggered by many factors. In Asia, many traditional Chinese herbs are prominent in treating GI disorders, but the pharmacological mechanism still remains vague or unknown due to the multiple-component characteristics of traditional Chinese medicine (TCM).ObjectiveIn order to investigate the therapy mechanism of tra Read More

IntroductionIncreased resistance of Staphylococcus aureus (S. aureus) poses a significant threat to disease control in animal husbandry and human public health. Eukaryotic-like Ser / Thr phosphatase (Stp1) is an effective target for the regulation of bacterial virulence. In this study, potential Stp1 inhibitors were screened through virtual screening, and the inhibitory mechanism of these compounds was explored using molecular dy Read More

BackgroundIntervertebral Disc Degeneration (IDD) is a major cause of lower back pain. Ginsenoside compound C (GCC) has shown potential in treating IDD, but its specific targets and mechanisms remain unclear.ObjectiveThis study aimed to investigate the potential molecular mechanisms of GCC in the treatment of IDD using network pharmacology and molecular docking approaches.MethodsPublic databases were utilized t Read More

IntroductionA new set of 1,2,4-triazine combined 1, 2, 3-triazole hybrids were designed computationally for predicting anti-diabetic potential. All the derivatives taken for study exhibited excellent anti-diabetic potential with significant IC50 values.MethodsThe present research includes the development of pharmacophore models, 3D QSAR, virtual screening, molecular docking, and evaluation of models based on certain crit Read More

BackgroundActivated Protein C (APC) is a plasma serine protease with antithrombotic function. APC acts as an anticoagulant by promoting the degradation of factors Va and VIIIa, thus inhibiting the formation of thrombin. Specific inhibition of APC has been proposed to benefit hemophilia therapy.MethodsWe used chromogenic tripeptide substrate hydrolysis assay to screen a series of arginine and arginine-like containing s Read More

ObjectiveThe underlying mechanisms of Oxysophocarpine (OSC) in Cerebral Ischemia (CI) treatment were investigated through network pharmacology, molecular docking, and in vitro experiments.MethodsThe potential targets of OSC were predicted using the PubChem, SwissTargetPrediction, and PharmMapper databases. Relevant CI targets were identified through the GeneCards and Online Mendelian I Read More

ObjectiveThis study aimed to examine the active constituents and therapeutic targets of Ginkgo biloba extract (GBE) through a network pharmacology methodology to elucidate the mechanisms underlying the efficacy of GBE in treating tinnitus.MethodsThe active constituents and potential targets of GBE were identified via the Traditional Chinese Medicine Systems Pharmacology (TCMSP) database, while tinnitus-rel Read More

BackgroundAt present, the therapeutic drugs for Toxoplasmosis have serious side effects and limitations in application, so it is urgent to develop low-toxicity and high-efficiency drugs.ObjectiveA series of new derivatives based on arctigenin were designed and synthesized, aiming to obtain target derivatives with superior anti-Toxoplasma activity.MethodsA series of quinoline groups were introduced into the phenolic hydroxyl Read More

BackgroundEchinacea purpurea is a medicinal plant recognized for its rich array of bioactive constituents, making it a valuable resource for drug development. However, the potential antitumor effects and underlying mechanisms of Echinacea remain largely unexplored.MethodsThis study aims to elucidate the active ingredients, targets, and pathways mediating the anti-lung cancer effects of Echinacea through the lens of n Read More

BackgroundObstructive sleep apnea (OSA) is characterized by recurrent stenosis or collapse of the upper airway during sleep. This directly leads to reduced ventilation or apnea, followed by arterial hypoxemia and hypercapnia.AimThe study aims to explore whether hydrogen sulfide (H2S) could serve as a protective factor for the hypoglossal nucleus (HN) against chronic intermittent hypoxia (CIH) in rats.MethodsA total of 12 adul Read More

IntroductionA mechanism has been proposed for the targeted transfer of an antimalarial drug, which involves 1, 2, and 4 trioxane (TRX) reagents. The trioxane ring is sensitive to ferrous iron, Fe(II), and when exposed to it, it breaks down into smaller pieces, releasing the antimalarial drug mML (a mock form of DPA1 inhibitor ML4118S).MethodsThe oxane ring is attached to a nanoparticle called adamantane, which helps facilitat Read More

BackgroundInfections caused by parasites continue to pose a risk to both human and animal health. The most popular drug classes for treating these infections include thiabendazole, imidazo-thiazoles, levamisole, and avermectins (obtained from the fermentation products of Streptomyces avermitilis). The majority of bacteria that we come across in any form of infection are successfully combatted by β- lactam medicines. S Read More