Current Science, Engineering and Technology - Online First

Angiogenesis is the growth of new capillaries from existing blood vessels that supply oxygen and nutrients and provide gateways for immune surveillance. Abnormal vessel growth in terms of excessive angiogenesis is a hallmark of cancer. VEGFR-2 (vascular endothelial growth factor receptor 2) dominating the process of angiogenesis has led to the approval of therapeutic inhibitors and is becoming a promising target for anti-angiogenic drugs. Notwithstanding these successes, the clinical use of current VEGFR-2 blockers is more challenging than anticipated.

In this study, we employed computer-aided approaches to elucidate the potential inhibitors of VEGFR2 in order to tackle angiogenesis in tumour.

The phytochemicals were retrieved from the Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target (NPACT) database and were virtually screened with the help of molecular docking. The study employed the prediction of the pIC50 value and cytotoxic property of the phytochemical against various cancer cell lines. The preclinical efficacy was predicted using the ADME/T profile of the compounds. PASS analysis was performed to predict the biological activity of the phytochemicals.

The compounds, namely liquiritigenin, acacetin, and D-delta-tocotrienol stand out among all screened phytochemicals. Liquiritigenin showed -38.24 total binding free energy (PBTOT/GBTOT), while acacetin and D-delta-tocotrienol exhibited -43.01 and -53.91 PBTOT/GBTOT, respectively. Furthermore, these three compounds showed promising RMSD, Rg, and SASA trajectories, which signifies their stability with the VEGFR2. Their ADME/T profile exhibited their preclinical safety.

Liquiritigenin, acacetin, and D-delta-tocotrienol demonstrated strong binding to VEGFR-2, with binding free energies of -38.24, -43.01, and -53.91 PBTOT/GBTOT, respectively, suggesting potential as anti-angiogenic agents. Stable RMSD, Rg, and SASA trajectories and favorable ADME/T profiles support their preclinical safety. However, experimental validation is needed to confirm efficacy and specificity, as the study relies solely on computational methods. Future in vitro and in vivo studies are essential for clinical translation.

The results from various computational analyses suggest that these three phytochemicals, namely, liquiritigenin, acacetin, and D-delta-tocotrienol, could possibly serve as potent VEGFR2 inhibitors to control the development of angiogenesis and tumorigenesis. However, experimental validation is required to test their efficacy as the study is solely based on a computational approach.

Ulcerative colitis (UC) and Crohn's disease (CD) are two forms of inflammatory bowel disease (IBD) and may be associated with the formation of urinary stones. Urinary lithiasis is a common condition that affects both men and women, and its prevalence is increasing due to dietary and environmental factors. Understanding the association between IBD and urolithiasis is important for the comprehensive treatment of patients. This review aims to evaluate the relationship between IBD and the formation of urinary calculi.

PubMed/Medline database was used using the keywords simultaneously: (Inflammatory Bowel Disease) or (Crohn’s Disease) or (Ulcerative Colitis) and (Urolithiasis). After the preliminary search, 61 of 111 studies on the subject were examined. Other studies were included by the authors.

Urinary lithiasis is more prevalent in patients with Inflammatory Bowel Disease. The latter can be described as a risk factor for the former.

Patients with IBD are at increased risk of developing urolithiasis. Despite the limitations of this study, these patients may benefit from early screening, as well as strict control of disease activity, diet, medication and behaviors.