Chemical Synthesis and Biological Evaluation of the Insecticidal Peptide AaIT5 Identified From the Androctonus australis Venom.

In Silico Characterization of the Venom-Derived LW-9 Peptide Using PreADMET-Based Predictions

The LW-9 peptide was previously identified through screening of purified molecules from the venom of the spider Phoneutria nigriventer and has been described as an immunomodulatory compound with potential application in cancer therapy. The molecule was biochemically characterized and subjected to in silico analyses to evaluate its toxicity and efficacy profiles. LW-9 exhibits a molecular mass of 1235.522 Da and the amino acid sequence PyrKKDRFLGLM-CONH2. Secondary and tertiary structures were modeled using computational approaches. The results indicated low permeability across biological membranes, including the blood–brain barrier. In silico predictions further suggested that LW-9 is neither carcinogenic nor mutagenic; however, it may act as a potent inhibitor of the CYP3A4 enzyme, raising concerns regarding potential drug–drug interactions. Overall, LW-9 shows promise as an immunomodulatory agent for cancer applications, while its pharmacokinetic properties and possible interactions with other drugs continue to be investigated.

Pharmacological characterization and nephroprotective potential of venoms from three egyptian scorpion species

Scorpion venoms are complex natural mixtures rich in bioactive molecules with emerging pharmacological relevance. Drug-induced kidney injury, particularly from chemotherapy agents like Taxol® (paclitaxel), remains a significant clinical challenge. This study investigates the molecular composition, enzymatic activities, and potential nephroprotective effects of venoms from three Egyptian scorpion species (Leiurus quinquestriatus, Buthacus leptochelys, and Scorpio maurus palmatus) against Taxol®-induced kidney injury. Comprehensive molecular mass profiling of the three venoms was performed using liquid chromatography–mass spectrometry (LC-MS). Enzymatic characterization included assays for hyaluronidase, phospholipase A2 (PLA2), hemolytic, and antibacterial activities. The disulfide-bonded versus non-disulfide-bonded peptide (NDBP) ratios were also determined. To evaluate nephroprotective efficacy, the venoms were administered in an in vivo model of Taxol®-induced nephrotoxicity. Renal antioxidant defenses, oxidative stress markers, inflammatory responses, and histopathological architecture were assessed. LC-MS revealed hundreds of venom components within the 500–9,000 Da range, indicating a high diversity of low-molecular-weight peptides. All venoms exhibited notable hyaluronidase activity, whereas PLA2 activity varied markedly: absent in L. quinquestriatus, low in B. leptochelys, and pronounced in S. m. palmatus. Minor hemolytic activity was observed only in B. leptochelys, and all venoms demonstrated weak antibacterial effects. The ratio of disulfide-bonded to non-disulfide-bonded peptides ranged from 7.5% NDBPs in L. quinquestriatus to 48% in S. m. palmatus. Despite these biochemical differences, all three venoms significantly attenuated Taxol-induced nephrotoxicity, as evidenced by restored renal antioxidant defenses, suppressed oxidative stress and inflammatory responses, and improved renal histopathological architecture. The inverse correlation between PLA2 and hyaluronidase activities, coupled with striking differences in peptide composition, exemplifies a biochemical trade-off in venom resource allocation—highlighting how distinct molecular solutions evolve to meet similar ecological demands. From a pharmacological perspective, the comparable nephroprotective efficacy across species suggests that scorpion venoms contain bioactive constituents capable of modulating key molecular pathways involved in drug-induced renal injury. In a pharmacoepidemiologic context, these findings highlight the potential of venom-derived compounds as adjunctive or protective agents to mitigate chemotherapy-associated nephrotoxicity, supporting further investigation into their safety, efficacy, and translational applicability.

Identification of Potential Drug Leads from Dendrobium stuartii Through Integrated In Silico, Phytochemical, and Pharmacological Methods

The genus Dendrobium is a rich source of bioactive secondary metabolites, particularly bibenzyl derivatives with substantial pharmacological activities, but Dendrobium stuartii remains an underexplored species. Therefore, this study aimed to investigate the drug discovery potential of D. stuartii through an integrated in silico and experimental method. Four key compounds were prioritized through literature analysis, and the interactions with the epidermal growth factor receptor (EGFR) were evaluated using molecular docking. The chemical profile of the acetone extract was characterized using Liquid Chromatography–High Resolution Mass Spectrometry (LC-HRMS). Additionally, biological activities were assessed through antibacterial, antibiofilm, and anti-inflammatory assays. Batatasin III had the strongest predicted binding affinity toward EGFR, and the LC-HRMS analysis confirmed the presence of bibenzyl derivative 3,4ʹ-dihydroxy-5,5ʹ-dimethoxybibenzyl (gigantol). The extract provided antibacterial activity, specifically against S. aureus and P. acnes, inhibited biofilm formation during the mid-phase, and produced substantial anti-inflammatory activity, as evidenced by significant inhibition of protein denaturation. The results suggested D. stuartii as a promising underexplored source of bioactive compounds with potential applications in anticancer and anti-infective drug development.

Molecular Docking of Lupeol and Viridiflorol, Isolated from Manilkara hexandra Leaf Extracts Against GABA Receptor of Oryzaephilus surinamensis.

Oryzaephilus surinamensis is referred to as saw-toothed grain beetle, which belongs to the order Coleoptera. It is one of the most destructive pests affecting stored grain products, making them unpalatable and unmarketable. Present study investigates insecticidal potential of two natural compounds against O. .surinamensis. namely, Lupeol and Viridiflorol which were isolated from Manilkara hexandra leaf extracts The docking study indicated that both compounds exhibited significant binding affinity toward the GABA receptor, indicating ligand–protein interactions. Key amino acid residues, involved in binding, were identified, suggesting possible inhibitory effects on neurotransmission pathways. These results indicate that Lupeol and viridiflorol possess significant potential as natural insecticide against O. surinamensis. The study also provides molecular-level insights that support the development of plant-based, alternatives for eco-friendly management of stored-grain insect pests.

Identification of VAYPQCV, a Gastrointestinally Stable Competitive DPP-IV Inhibitory Peptide from Bitter Leaf (Vernonia amygdalina)

Identification of Bioactive Phytoconstituents from Michelia champaca L. Flowers and Their Interactions with CXCR4 and PTEN Targets: A Comprehensive ADMET,Molecular Docking, and Molecular Dynamics Study

P predictive findings suggest that specific M. champaca flower constituents possess strong targeted binding potential against PTEN and CXCR4 nodes, establishing a validated computational foundation that warrants downstream in vitro and in vivo functional experimental validation.