Current Pharmaceutical Design - Volume 29, Issue 33, 2023

The global impact of the COVID-19 pandemic caused by SARS-CoV-2 necessitates innovative strategies for the rapid development of effective treatments. Computational methodologies, such as molecular modelling, molecular dynamics simulations, and artificial intelligence, have emerged as indispensable tools in the drug discovery process. This review aimed to provide a comprehensive overview of these computational approaches and their application in the design of antiviral agents for COVID-19. Starting with an examination of ligand-based and structure-based drug discovery, the review has delved into the intricate ways through which molecular modelling can accelerate the identification of potential therapies. Additionally, the investigation extends to phytochemicals sourced from nature, which have shown promise as potential antiviral agents. Noteworthy compounds, including gallic acid, naringin, hesperidin, Tinospora cordifolia, curcumin, nimbin, azadironic acid, nimbionone, nimbionol, and nimocinol, have exhibited high affinity for COVID-19 Mpro and favourable binding energy profiles compared to current drugs. Although these compounds hold potential, their further validation through in vitro and in vivo experimentation is imperative. Throughout this exploration, the review has emphasized the pivotal role of computational biologists, bioinformaticians, and biotechnologists in driving rapid advancements in clinical research and therapeutic development. By combining state-of-the-art computational techniques with insights from structural and molecular biology, the search for potent antiviral agents has been accelerated. The collaboration between these disciplines holds immense promise in addressing the transmissibility and virulence of SARS-CoV-2.

There is increasing pressure for innovative methods to treat compromised and difficult-to-heal wounds. Consequently, new strategies are needed for faster healing, reducing infection, hydrating the wound, stimulating healing mechanisms, accelerating wound closure, and reducing scar formation. In this scenario, lectins present as good candidates for healing agents. Lectins are a structurally heterogeneous group of glycosylated or non-glycosylated proteins of non-immune origin, which can recognize at least one specific monosaccharide or oligosaccharide specific for the reversible binding site. Cell surfaces are rich in glycoproteins (glycosidic receptors) that potentially interact with lectins through the number of carbohydrates reached. This lectin-cell interaction is the molecular basis for triggering various changes in biological organisms, including healing mechanisms. In this context, this review aimed to (i) provide a comprehensive overview of relevant research on the potential of vegetable lectins for wound healing and tissue regeneration processes and (ii) discuss future perspectives.

The incidences of ocular allergy have been growing with the increase in pollution. Because of challenges in new drug development, there have been efforts to maximize the efficacy of existing drugs through drug delivery approaches. The effectiveness of drugs in ophthalmic conditions is primarily determined by permeability across the barrier, corneal retention, and sustained release. Thus, there have been widespread efforts to optimize these parameters to enhance efficacy through novel formulations. This review aims to analyze the approaches to drug delivery systems to encourage further research to optimize effectiveness. With this objective, research on drug delivery aspects of anti-allergy therapeutics was included and analyzed based on formulation/drug delivery technique, Food and Drug Administration approval limits, residence time, compatibility, pre-clinical efficacy, and potential for translational application. Conventional eye drops have concerns such as poor residence time and ocular bioavailability. The novel formulations have the potential to improve residence and bioavailability. However, the use of preservatives and the lack of regulatory approval for polymers limit the translational application. The review may assist readers in identifying novel drug delivery strategies and their limitations for the development of effective ophthalmic formulations for the treatment of ocular allergy.

Cancer is one of the significant issues with public health and the second leading cause of death worldwide. The three most lethal cancers in the general population are stomach, lung, and liver cancers, in which lung and breast cancers cause the majority of cancer-associated deaths among men and women, respectively. CeO2 nanoparticles have a cytoprotectant effect in normal cells and a cytotoxic effect in cancer cells that enables them to induce the reactive oxygen species (ROS) production within cancer cells, which in turn develops reactive nitrogen species (RNS) that interfere with intracellular activities, and this property makes them an excellent anticancer agent. Because of its biofilm suppression, free radical scavenging ability, redox activity, and other unique properties, attention has been bestowed on cerium oxide nanoparticles as a potential alternative to solve many biomedical issues in the future. This review mainly focuses on the combinatorial effect of cerium dioxide nanoparticles and Doxorubicin in cancer management.

Background: The outbreak of Corona Virus Disease 2019 (COVID-19) has resulted in millions of infections and raised global attention. Bitter almonds and licorice are both Traditional Chinese Medicines (TCM), often used in combination to treat lung diseases. Several prescriptions in the guidelines for the diagnosis and treatment of coronavirus disease 2019 (trial version ninth) contained bitter almond-licorice, which was effective in the treatment of COVID-19. However, the active ingredients, drug targets and therapeutic mechanisms of bitter almonds-licorice for the treatment of COVID-19 remain to be elucidated. Methods: The active ingredients and targets were derived from the Traditional Chinese Medicine Systems Pharmacology (TCMSP). Meanwhile, targets associated with COVID-19 were obtained from the GeneCards database, PharmGkb database and DrugBank database. Then, the potential targets of bitter almond-licorice against COVID-19 were screened out. Protein-protein interaction (PPI) networks and core targets were analyzed through the String database and Cytoscape software. In addition, gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analyses were performed based on potential targets using R statistical software. Finally, molecular docking was used to validate the binding of the active ingredients to the core targets. Results: The results of the TCMSP database showed that the bitter almond-licorice had 89 active components against COVID-19, involving 102 targets. PPI network and core target analysis indicated that IL-6, TNF, MAPK1, and IL1B were the key targets against COVID-19. In addition, GO and KEGG enrichment analysis showed that the bitter almond-licorice were involved in various biological processes through inflammation-related pathways such as TNF signaling pathway and IL-17 signaling pathway. Finally, molecular docking approaches confirmed the affinity between the active components of the bitter almond-licorice and the therapeutic targets. Conclusion: The bitter almond-licorice could be used to treat COVID-19 by inhibiting inflammatory responses and regulating cellular stress. This work is based on data mining and molecular docking, and the findings need to be interpreted with caution.

Objective: The study aimed to evaluate whether singleton live births (at 0, 1, 6, 12, and 24 months) following intracytoplasmic sperm injection (ICSI) using sperm of different origins (ejaculated or non-ejaculated sperm) are associated with the growth and development of children born. Methods: This was a retrospective cohort study conducted at a single center from January 2016 to December 2019. Follow-up data of the children were obtained from the Jiangsu Province Maternal and Child database. A total of 350 singleton live births after fresh embryo transfer (ET) with ICSI were included. Based on the origin of the sperm, the patients were divided into two groups: the ejaculated group (n = 310) and the non-ejaculated group (n = 40). Propensity score matching was used to control for multiple baseline covariates, resulting in 80 singleton live births (ejaculated sperm) matched to 40 singleton live births (non-ejaculated). The non-ejaculated group was further divided into two subgroups: the PESA group (n = 23) and the TESA group (n = 17). The primary outcome of the study was the growth and development of children. Secondary outcomes included the 2PN rate, high-cleavage embryo rate, blastocyst formation rate, and others. Results: After matching parental age, BMI, occupation, and maternal serum AMH level, there was no significant difference found in the growth and development of children between the non-ejaculated and ejaculated group or the PESA group and TESA group, respectively. However, the 2PN rate and the blastocyst formation rate were higher in the ejaculated group compared to the non-ejaculated group (91.02 and 85.45, P = 0.002) and (67.37 and 56.06, P = 0.019), respectively. The high-quality cleavage embryo rate was also higher in the TESA group compared to the PESA group (85.06 and 65.63, P = 0.001). Conclusion: This study suggests that there are no significant differences in the growth and development of children born following ICSI using sperm of different origins (ejaculated or non-ejaculated). For nonobstructive azoospermia (OA) patients, sperm derived from the testis may be more effective than derived from the epididymis. However, due to the limited sample size of the non-ejaculated group in this study, further investigations with larger sample sizes are needed to validate these findings.