Letters in Drug Design & Discovery - Volume 21, Issue 17, 2024

BackgroundPostoperative adhesions commonly occur after abdominal surgery and can lead to significant complications. There is increasing evidence that targeting the renin-angiotensin system (RAS) can reduce inflammation and fibrosis. This study investigates the therapeutic potential of enalapril, an RAS inhibitor, in a rat model of postsurgical adhesion band formation.MethodsA total of 12 male albino Wistar rats receiv Read More

BackgroundIn the field of pharmaceutical chemistry, the anti-cancer activity of such compounds received great attention. For both medicinal and industrial studies. Xanthene derivatives are important class of compounds that have had many applications and this enhanced their uses in recent years. Xanthene and its derivatives are extensively used scaffolds in drug designing and the development of novel anti-cancer agents du Read More

BackgroundN-benzoyl-N'-naphthylthiourea (BNTU) is a thiourea-derived compound that is predicted to have anti-breast cancer activity. However, their physicochemical properties, ADMET, and receptor-specific targets for their anti-breast cancer activity have not been reported.ObjectiveThis study aimed to predict the physicochemical properties, ADMET, and anti-breast cancer activity of BNTU and its derivatives by in silico ap Read More

BackgroundIt has been reported that PKCθ plays an important role in the immune response by regulating the cellular activity of T cells and, thus, the production of immune factors such as IL-2.PKCθ protein is mainly expressed in T lymphocytes but not much in other cells and has a very good specificity. Therefore, it is very meaningful to use PKCθ protein as a novel target for immunosuppression. PKCθ is a valuable target that Read More

BackgroundIn recent years, in silico computational approaches have tremendously guided computational medicinal chemists and research scientists to analyze protein structures, kinetics, functions, and molecular interactions of the administered drugs.ObjectiveThis study aimed to identify a novel inhibitor against SARS-CoV-2 using human CD26 and modeled spike protein through suitable in silico approaches.Method Read More

BackgroundAHR and its signaling pathways are promising therapeutic targets for psoriasis. Recent studies in traditional Chinese medicine have confirmed that Indirubin acts as an efficient ligand of AHR, inhibiting the inflammatory response. Clarifying its mechanism of action remains essential.ObjectiveThis study uses bioinformatics to predict Indirubin’s potential molecular mechanism in treating psoriasis and validate t Read More

BackgroundIntra-abdominal adhesions are a commonly occurring postoperative complication following abdominopelvic surgery. Peritoneal adhesion formation can lead to infertility, chronic pelvic pain, and intestinal obstruction. The anti-inflammatory and anti-oxidant activities of Ganoderma lucidum Karst (G. lucidum) and Ziziphus jujuba Mill (Z. jujuba) have been reported. Here, we have explored the therapeutic Read More

Background and ObjectivesSalmonella typhimurium is a foodborne pathogen that is a major concern for global health. Flagellin (FliC) is an essential protein in Salmonella typhimurium for both motility and virulence and is a key component of flagella. Hence, focusing on FliC protein is a promising strategy for developing new anti-Salmonella agents. Colchicum luteum, a medicinal plant, shows promising antimicrobial properties. Thu Read More

BackgroundSevere acute respiratory syndrome coronavirus 2 main protease (SARS-CoV-2 Mpro) has been shown to be an effective target for inhibiting novel coronaviruses, which can be used as a crucial breakthrough for developing drugs to treat the coronavirus disease 2019 (COVID-19).MethodsTo design novel SARS-CoV-2 Mpro inhibitors, we conducted 3D-QSAR, molecular docking, and molecular dynamics (MD) sim Read More

BackgroundThe synthesis of metal-based nanoparticles through conventional methods involves harsh conditions, high costs, and severe environmental threats. To overcome these issues, researchers are nowadays focusing on eco-friendly and low-cost methods for the synthesis of nanoparticles. Finally, several plant-mediated synthesis techniques have been developed, which have various advantages, such as low-c Read More

PurposeThis study mainly made use of network pharmacology and molecular docking to analyze the therapeutic mechanism of pulmonary arterial hypertension (PAH) by the traditional medicinal food plant Lycium barbarum L. in Ningxia.MethodsThe related targets and active compounds in PAH and Lycium barbarum L. were analyzed through the Traditional Chinese Medicine Systematic Pharmacology Database and Analysis Platf Read More

BackgroundPistacia atlantica Desf., also known as Atlantic pistachio or Mt. Atlas mastic tree, has been used in traditional medicine for its anti-inflammatory properties, helping to reduce inflammation in conditions like arthritis. Additionally, the tree's resin possesses antioxidant properties that can help protect against oxidative stress.The anti-arthritic efficacy of Pistacia atlantica oleo-gum resin extract (PAG) remains unvali Read More

ObjectivesIntra-abdominal adhesions are the most frequently occurring postoperative complication following abdominopelvic surgery. Peritoneal adhesion formation can lead to infertility, chronic pelvic pain, and intestinal obstruction. Several studies have shown the potential role of metformin in reducing inflammation. Here, we explored the therapeutic potency of Metformin against postsurgical adhesion band formation.Metho Read More

BackgroundCancer represents the major health problem faced by the population of the world, remaining one of the main causes of death. Hence, the development of new targeted antitumor drugs with high efficacy and lower toxicity is still needed.ObjectiveAs a continuation of our work to discover new molecules with cytotoxic properties, two heterocyclic scaffolds, namely indolizine, and indazole, were combined in the sam Read More

BackgroundDespite advancements in treatment modalities, the search for new cytotoxic agents remains vital in the fight against cancer. This ongoing effort aims to introduce novel molecules that serve as potent cytotoxic agents while minimizing adverse effects.ObjectiveThe objective of the study is to design, synthesize, and evaluate Fmoc-L-Lysine Carboxamides for cytotoxic activities.MethodsThe title compounds 4a-l w Read More

ObjectiveThe aim of this study was to explore the mechanisms of Trigonella foenum-graecum L. (T. foenum-graecum) in the treatment of type 2 diabetes mellitus (T2DM).MethodsThe TCSMP database was utilized to obtain the constituents and targets of T. foenum-graecum. The OMIM database was used at GeneCard to acquire T2DM targets. The STRING database was used to plot the PPI network. KEGG and GO analys Read More

BackgroundImatinib, a frontline targeted-therapeutic agent for patients with chronic myelogenous leukemia (CML), was a synthetic tyrosine kinase inhibitor approved by the US Food and Drug Administration.ObjectiveTo expand the structural diversity of Bcr-Abl inhibitors, we synthesized nine novel imatinib analogues (1a-1i) and evaluated their cytostatic effects against human cancer cell lines in vitro.MethodsImatinib and its a Read More

ObjectiveApproximately 10%-40% of the global population is affected by allergic rhinitis, and Lycium barbarum has a long history of dual use as a herbal medicine and also as a food. This study utilized network pharmacology and molecular docking to explore the mechanism of action of Lycium barbarum in treating allergic rhinitis.MethodsWe screened active ingredients and potential action targets of Lycium barbarum using the Read More