Oxidative stress is often considered detrimental for cellular processes and damaging for the lipid bi-layer. Counteracting such stresses with the aid of nature-based chemical constituents can be an ideal therapeutic approach. The current study aimed to investigate the chemical constituents of resins derived from the well-known Aloe vera and less known Commiphora mukul trees and their effect in mitigating the lipid peroxidation (LPO) process. The bio-guided isolation of bio-active fractions from both resins afforded 20 chemical constituents (17 from A. vera and 3 from C. mukul). These compounds belonged to anthraquinones, anthraquinone glycosides, quinones, coumarins, polypodane-type terpenoids and benzene derivatives. Major chemical constituents of the resins of A. vera and C. mukul were from the classes of quinones and terpenoids. Feroxidin (4, from A. vera) showed slightly higher inhibition (IC50 = 201.7 ± 0.9 µmol L−1) than myrrhanone C (18, from C. mukul: IC50 = 210.7 ± 0.0 µmol L−1) and methyl 3-(4-hydroxyphenyl) propionate from A. vera (13, IC50 = 232.9 ± 0.2 µmol L−1) compared to the other compounds. Structure-activity relationship showed that the existence of hydroxyl, methoxy and ether groups might play a major role in countering oxidative stress. To the best of our knowledge, anti-LPO activities of compounds 1–4, 14, 18 and 20 are reported for the first time. Such chemical constituents with high anti-lipid peroxidation activity could be helpful in synthesizing candidate drugs.
Interleukin-2 (IL-2) is involved in the activation and differentiation of T-helper cells. Uncontrolled activated T cells play a key role in the pathophysiology by stimulating inflammation and autoimmune diseases like arthritis, psoriasis and Crohn’s disease. T cells activation can be suppressed either by preventing IL-2 production or blocking the IL-2 interaction with its receptor. Hence, IL-2 is now emerging as a target for novel therapeutic approaches in several autoimmune disorders. This study was carried out to set up an effective virtual screening (VS) pipeline for IL-2. Four docking/scoring approaches (FRED, MOE, GOLD and Surflex-Dock) were compared in the re-docking process to test their performance in producing correct binding modes of IL-2 inhibitors. Surflex-Dock and FRED were the best in predicting the native pose in its top-ranking position. Shapegauss and CGO scoring functions identified the known inhibitors of IL-2 in top 1, 5 and 10 % of library and differentiated binders from non-binders efficiently with average AUC of > 0.9 and > 0.7, resp. The applied docking protocol served as a basis for the VS of a large database that will lead to the identification of more active compounds against IL-2.
The present study investigates the potential role of medicinal plants Citrullus colocynthis and Tephrosia apollinea in ameliorating the oxidative stress developed during the generation of reactive oxygen species. Organic extracts of different organs (leaf, stem and root) of these medicinal plants obtained in n-hexane, chloroform, n-butanol and water were assayed for radical scavenging, total antioxidant capacity, anti-lipid peroxidation and reduced glutathione. The total phenolic content (TPC) of both selected medicinal plants was also evaluated. The results indicated that extracts of T. apollinea leaf, stem and root have higher TPC compared to those of C. colocynthis. Similarly, the results of the present study revealed higher bioactivity of C. colocynthis than that of T. apollinea in various antioxidant assays. Various plant parts of each plant were also compared.