Integrated computational and experimental evaluation of phenolic constituents of <i>Apricot fruit</i> L. for antiqourum sensing, antibiofilm, antioxidant, and 15-lox inhibitory properties

The present study investigated the antioxidant profile together with the antibacterial potential of Apricot L. with the aim to find a functional food based anti-infective lead. Additionally the study evaluated the biofilm and QS inhibitory potential of the plant using Pseudomonas aeruginosa (ATCC 15442) and Chromo bacterium Violaceum (DSM 30191) respectively. Several fractions of the peel of Apricot were subjected to initial antimicrobial and antibiofilm screening. Among all the fractions, methanol and ethyl acetate fractions displayed significant antimicrobial activity against the strains selected with MIC values 1.25 mg/dL and 1.68 mg/dL respectively. Similarly, while evaluating antiqourum-sensing potential, methanol extract showed remarkable zone of inhibition (14mm) with Violaceum inhibition (58%) while aqueous part presented moderately good inhibition (32%) with zone of inhibition of (4mm). N-hexane fraction was least active in this regard. In case of free radicals scavenging aptitudes, Ethanolic fraction displayed the highest free radicals scavenging potential (IC50μg/mL 13.76 ± 23.61) while Aqueous and ethyl acetate part exhibited moderate to good antioxidant behaviors with IC50μg/mL of 26.74 ± 22.00 and 19.49 ± 2.91 respectively. Then the selected compounds were screened for putative binding sites and molecular docking studies followed by enzyme inhibition assays. The negative binding energies and close proximity to residues in the binding pocket of selected targets including human α- soybean lox (PDB ID 1IK3), quorum sensing regulators LasR (2UV0) were observed which indicated high affinity and tight binding capacity of compounds 1 and 5 towards the active sites of LasR 2UV0 and 15-lipoxygenase. The physicochemical characteristics and toxicity expectation were computationally accomplished. Bioactivity prediction study revealed that all of the selected Phytoconstituents displayed incredible Bioactivity score. None of the selected chemical compound was found to be toxic as discovered by toxicity studies. Compound 4 exhibited the highest inhibition of 15-lipoxygenase in vitro (69%, at 0.037 mM final concentration) and that is accompanied by compound 5 (60%) whereas in the biofilm inhibition assay, compound 1 was most active (IC50 0.05 mM), followed by compound 3 (IC50 0.07 mM). It was therefore determined that compounds 1 and 3 had the highest biofilm inhibitory activity, whereas compounds 4 and 5 were potent 15-lipoxygenase inhibitors with potentially anti-inflammatory properties. Future investigations are suggested for the characterization and formulation development.</p

α-Glucosidase inhibitory and cytotoxic botryorhodines from mangrove endophytic fungus <i>Trichoderma</i> sp. 307

<p>One new depsidone, botryorhodine H (<b>1</b>), together with three known analogues, botryorhodines C, D and G (<b>2</b>–<b>4</b>), were obtained from the mangrove endophytic fungus <i>Trichoderma</i> sp. 307 by co-culturing with <i>Acinetobacter johnsonii</i> B2. Structures were determined by 1D and 2D NMR analyses and high-resolution mass spectrum. Compounds <b>1</b>–<b>3</b> showed α-glucosidase inhibitory activity with IC₅₀ ranging from 8.1 to 11.2 μM, and compound <b>1</b> exhibited potent cytotoxicity against rat prolactinoma MMQ and rat pituitary adenoma GH3 cell lines (IC₅₀ = 3.09 and 3.64 μM).</p

New lasiodiplodins from mangrove endophytic fungus <i>Lasiodiplodia</i> sp. 318^#

<p>Two new lasiodiplodins (<b>1</b>–<b>2</b>) together with three known analogues, were isolated from a mangrove endophytic fungus, <i>Lasiodiplodia</i> sp. 318^#. Their structures were established by spectroscopic techniques (1D- and 2D-NMR, HR-ESI-MS, etc.), and electronic circular dichroism. Cytotoxic activities of compounds <b>1</b>–<b>5</b> were evaluated <i>in vitro</i>. Compound <b>4</b> was the most potent, with IC₅₀ values of 5.29 μM against MMQ, 13.05 μM against GH3. Preliminary structural-activity analysis indicated that the functional group (resorcinol-3-OH) contributed greatly to the binding of Lasiodiplodins to the cytotoxic activities.</p