Letters in Drug Design & Discovery - Volume 21, Issue 3, 2024

The unique properties of nanomaterials (NMs) make them special entities for biomedical innovation and research. Early diagnosis and follow-up of diseases are easily possible with the help of nanotechnology and nanomedicine, which can help combat any medical condition. Surface functionalization with specific molecules might impart marked properties to NMs, leading to the modification of cellspecific interactions Read More

Cancer is the most malignant chronic disease worldwide, with a high mortality rate. It can be treated with conventional therapies such as chemotherapy and immunotherapy, but these techniques have several side effects, limiting their therapeutic outcome and reducing application. Recently, a promising method of drug delivery has been devised to minimize side effects and induce potential benefits during treatment. Read More

Tetrahydrocarbazoles (THCz) are widespread in numerous indole alkaloids and have been reported since time for exhibiting profound pharmacological potential. Many pharmaceuticals drugs have tetrahydrocarbazole nucleus in their structure e.g. vinca alkaloids (Vincristine, Vinblastine, Vinorelbine), Frovatriptan, (R)-Ramatroban, Ondansetron, etc. that are used in various multifactorial diseases. In this review Read More

Computational fluid dynamics (CFD) is a feasible tool to examine and troubleshoot different types of equipment utilized in the pharmaceutical industry or healthcare. As a large number of fluids are processed by unit operations, even some increments in performance and efficiency may escalate profits and reduce costs. CFD methods are primarily used in the automobile and aerospace industries, but in the current era, th Read More

Background: Benzimidazole (Benz-fused bicyclic ring system) is the most versatile class of heterocyclic compounds due to its numerous applications in industrial and synthetic organic chemistry because of its many biological actions. Benzimidazole analogs have been used to discover various medical problems, such as cancer, bacterial infections, fungi infections, etc. Researchers are studying nitrogencontaining hybrid heteroc Read More

Molecular docking is a structure-based computational method that generates the binding pose and affinity between ligands and targets. There are many powerful docking programs. However, there is no single program that is suitable for every system. Hence, an appropriate program is chosen based on availability, need, and computer capacity. Molecular docking has clear steps that should be followed carefully to get a good res Read More

Background: With the emerging resistance to mainstream insecticides, it is necessary to develop new insecticides to tackle the problem of pest threat. Diamide insecticides are widely studied because of their broad spectrum of activities, high efficiency, and low toxicity. Most thioether and oxide sulfide-containing compounds have a wide range of biological activities in agricultural chemicals.Objective: The main purpose of th Read More

Background: Quinoline derivatives have evinced their biological importance in targeting bacteria by inhibiting Dihydrofolate reductase. H2SO4 was successfully applied as an acid catalyst for a green, efficient, and one-pot solvent-free synthesis of quinoline derivatives using sonochemistry approach from various aromatic amines and glycerol with affording yield up to 96% within 6-10 min.Objective: In this study, the synthesi Read More

Background: Although it has been established that activating adenosine monophosphateactivated protein kinase (AMPK) inhibits cell proliferation in several cells, it is unknown whether AMPK is involved in inhibiting biliary fibroblast growth. Objective: The objective of this study is to specifically investigate the influence of AMPK isoforms on proliferation. Methods: To further address its underlying molecular mechanisms, primary Read More

Background: A schiff base is generally a bi- or tri-dentate ligand capable of forming stable complexes with transition metals. Schiff base complexes have synthetic flexibilities and biological activity against various diseases. Objective: In the current study, Schiff bases compounds (PV1 - PV5) were synthesized from 4-methyl-1- benzene sulfonyl chloride. Subsequently, the synthesized products were analyzed for their antibacterial ac Read More

Background: Apoptosis of brain cells (neurons and glia) has a crucial role in humans' pathology of traumatic brain injury (TBI). So, a decrease in the apoptosis rate can potentially reduce the harmful effects and lead to better functional outcomes. Drug repurposing by computational methodologies like protein-ligand docking allows us to make drug discovery more efficient and less expensive. Objective: In the current s Read More

Background: Epidermal growth factor receptor (EGFR) is a validated and therapeutically amenable target, and inhibition of the EGFR signaling pathway has emerged as an attractive target for cancer therapy.Methods: The present work was designed to synthesize and evaluate the antiproliferative activity of a novel series of 3,9-dioxatetraasteranes as potential inhibitors of EGFR. All target compounds were evaluate Read More

Background: The most significant antioxidant enzymes are glutathione peroxidase (GSHPx), catalase (CAT), and superoxide dismutase (SOD) have a significant role in the scavenging of free radicals, but overexpressing of these enzymes can have deleterious effects. Therefore, compounds outside the body must suppress this enzyme's growth rate. Several previous studies have stated that Piper betle L. has high antioxidants and inh Read More

Background: Acetaminophen (APAP) or paracetamol is a widely used over-the-counter, analgesic (common conditions treated include headaches, backache, toothache, muscle aches, arthritis, sore throat etc.) and antipyretic drug. It can be administered orally, in the form of a tablet (plain, effervescent, orodispersable, etc.) or liquid, rectally in the form of a suppository or by injection (intravenously or intramuscularly). It is w Read More

Background: Candida albicans is a fungal species associated with opportunistic fungal infectious agents in human populations, especially in immunocompromised patients, such as transplant patients, HIV-positive patients, chemotherapy patients, and low-birth-weight newborns. The death rate for systemic Candida illnesses ranges from 29 to 76 percent. Only a few medications are available to treat them, such as am Read More

Background: SARS-CoV-2 was reported to enter cells via binding to ACE2, followed by its priming by TMPRSS2. Hence the inhibition of TMPRSS2 may block or decrease the severity of SARSCoV- 2, making TMPRSS2 an attractive target for COVID-19. fXIa has a similar binding pocket as TMPRSS2, implying the possibility of fXIa inhibitors being TMPRSS2 inhibitors. Methods: In order to find potential TMPRSS2 inhibitors, molecular doc Read More

Background: 2-(1-(1,3,4-thiadiazol-2-yl)piperidin-4-yl) ethan-1-ol analogues represent novel glutaminase 1 inhibitors. Their exemplary antineoplastic efficacy underscores their prospective utility in glioblastoma chemotherapy. Objective: This study aimed to elucidate 2D and 3D-QSAR models that authenticate the antineoplastic efficacy of ethan-1-ol analogues and delineate optimal structural configurations conducive to new pharm Read More