Salvia dumetorum Andrz. ex Besser is a promising non-pharmacopoeial plant species with traditional medicinal potential. This study aimed to determine the optimal microwave-assisted extraction (MAE) conditions for obtaining a polyphenol-rich ethanolic extract from the S. dumetorum leaves. Dried and powdered leaves were extracted using 40% ethanol with different power of microwaves varying from 200 to 800 W and time of extraction 2–8 min. The extract was filtered, concentrated, and evaluated for yield, identification of phenolic compounds using high-performance liquid chromatography (HPLC), total phenolic content (TPC), and total flavonoid content (TFC). Extraction yields ranged from 2.20% to 25.80% based on dry weight. TPC and TFC were determined using Folin–Ciocalteu and aluminum chloride colorimetric assays, respectively, and are expressed as mg GAE/g and mg RUE/g of dry extract. The antioxidant activity of the extracts was evaluated using the DPPH (2,2-diphenyl-1-picrylhydrazyl radical) assay. According to HPLC analysis, the main phenolic components of the extracts were rosmarinic acid (1.78–2.95 mg/mL), chlorogenic acid (0.31–0.54 mg/mL), caffeic acid (0.11–0.20 mg/mL), rutin (up to 0.47 mg/mL) and ferulic acid (0.13–0.33 mg/mL); traces of myricetin were found only in isolated samples. The optimum extraction conditions were found to be 400 W microwave power, 8 min extraction time, one MAE cycle, and a 1:30 g/mL solvent-to-material loading ratio; TPC and TFC were evaluated as 35.23 ± 0.50 mg GAE/g DW and 19.94 ± 0.14 mg RuE/g DW, respectively, indicating the highest yield of polyphenolic compounds, antioxidant potential inhibiting 96.68% ± 0.27 of DPPH radicals, and IC₅₀ = 10.24 µg/mL. These findings highlight the efficiency of MAE in producing a bioactive ethanolic extract of S. dumetorum, which can be further explored for potential applications as a natural antioxidant in pharmaceutical or cosmetic formulations.

The effect of reversible addition–fragmentation chain transfer (RAFT) polymerization on the structure, morphology, and thermal degradation behavior of polypropylene glycol maleate–acrylic acid copolymers (p-PGM:AA) was investigated using 2-cyano-2-propyl dodecyl trithiocarbonate (CPDT) as the RAFT agent. Copolymers synthesized at different CPDT concentrations were characterized by ¹H/¹³C NMR spectroscopy, gel permeation chromatography (GPC), transmission electron microscopy (TEM), thermogravimetric analysis coupled with mass spectrometry (TG–MS), isoconversional kinetic methods, and density functional theory (DFT) calculations. ¹H NMR spectroscopy revealed a progressive decrease in the relative intensity of vinyl proton signals with increasing CPDT concentration, indicating enhanced conversion of unsaturated fragments during copolymerization. Alkaline hydrolysis followed by ¹H NMR and GPC analysis of the degradation products confirmed cleavage of polyester segments and yielded low-molecular-weight fragments with M_n = 1370 g mol⁻¹ and narrow dispersity (Đ = 1.035), providing additional information on the architecture of the vinyl-polymerized segments. Increasing CPDT concentration resulted in lower molecular weights and narrower molecular weight distributions of the soluble copolymer fractions. TEM analysis demonstrated broader domain size distributions and increased morphological heterogeneity in RAFT-modified samples, accompanied by an increase in swelling degree. Thermogravimetric analysis showed that RAFT-modified systems undergo multi-stage thermal degradation with the appearance of an additional low-temperature stage associated with thermolabile fragments. TG–MS revealed earlier evolution of CO₂ and oxygen-containing species and changes in the distribution of volatile products. DFT calculations indicated a decrease in the HOMO–LUMO energy gap and suggested the participation of RAFT-derived fragments in the energetic characteristics of decarboxylation processes. Isoconversional and nonlinear kinetic analyses demonstrated increased kinetic heterogeneity for branched copolymer s synthesized at elevated CPDT concentrations, whereas cross-linked systems exhibited more uniform degradation behavior. The combined experimental and theoretical results demonstrate that RAFT polymerization provides an effective route for tuning the macromolecular architecture, morphology, and thermal degradation pathways of p-PGM:AA copolymers.

Molecular docking is among the most widely used techniques in structure-based drug discovery and has become integral to natural-product research. Despite substantial advances in computational algorithms and artificial intelligence, the methodological quality of published docking studies on natural compounds remains highly variable, and generally accepted methodological guidelines have yet to be established. This review critically evaluates current approaches to molecular docking of natural compounds, examines the specific features of different natural-product classes and protein targets, and offers practical recommendations for the design and validation of docking studies. The review covers the main stages of molecular docking, contemporary search algorithms and scoring functions, protein and ligand preparation, the fundamental limitations of the method, strategies for result validation, and the emerging role of artificial intelligence in computational molecular modeling. A central component is a systematic methodological audit of publications within a prespecified 2025 coverage window, identified by Scopus and PubMed searches executed in August 2026. The audit assessed methodological reporting completeness only and was not intended as a systematic review of biological or pharmacological findings. The audit comprised GPT-assisted structured coding of 1127 publications, detailed full-text assessment of a random sample of 80 studies drawn entirely from the same corpus, and independent human validation of 20 randomly selected Stage 2 publications. In the 80-publication full-text sample, redocking was reported in 7.5% of publications, a qualifying redocking RMSD below 2 Å in 6.2%, positive controls in 87.5%, molecular dynamics in 41.2%, MM/PBSA or MM/GBSA in 12.5%, interaction analysis in 98.8%, and ADMET assessment in 35.0%. Agreement between Stage 1 and Stage 2 was 98.3% across 525 paired criterion decisions. Independent human assessment of the 20-publication validation subsample agreed with Stage 2 in 135 of 140 criterion decisions (96.4%); the five discrepancies all involved AI-coded indeterminate/non-confirmed labels (Unconfirmed or N/A) that the human reviewer classified as No. On the basis of these findings, we propose a practical workflow aimed at improving the reproducibility and methodological rigor of molecular docking studies of natural compounds. A complementary targeted case-enriched validation of redocking and redocking-RMSD classification included 19 publications and two human reviewers. The reviewers reached identical classifications in all 38 criterion decisions; their consensus agreed with Stage 2 in 31 of 38 decisions (81.6%), with seven revisions across four publications. Because this sample was deliberately enriched for informative and ambiguous cases, it was used to examine classification boundaries rather than to estimate prevalence. Because PubMed retrieval was restricted to free full text and the Scopus search used restricted bibliographic fields, these reporting-completeness and validation frequencies primarily characterize an accessibility-enriched corpus and may not fully generalize to subscription-only or otherwise less-accessible journals. By combining a critical appraisal of current methods with a quantitative assessment of published studies and practical recommendations for standardizing the molecular docking of natural compounds, this review offers guidance for researchers in computer-aided drug design.