The number of patients with type 2 diabetes mellitus (T2DM) has increased worldwide. Although an instant cure was achieved with the standard treatment acabose, unsatisfactory symptoms associated with cardiovascular disease after acabose administration have been reported. Therefore, it is important to explore new treatments. A Thai folk recipe has long been used for T2DM treatment, and it effectively decreases blood glucose. However, the mechanism of this recipe has never been proven. Therefore, the potential anti-T2DM effect of this recipe, which is used in Thai hospitals, was determined to involve alpha-glucosidase (AG) inhibition with a half maximal inhibitory concentration (IC 50 ). In vitro experiments showed that crude Cinnamomum verum extract (IC 50 ¼ 0.35 AE 0.12 mg/mL) offered excellent inhibitory activity, followed by extracts from Tinospora crispa (IC 50 ¼ 0.69 AE 0.39 mg/ mL), Stephania suberosa (IC 50 ¼ 1.50 AE 0.17 mg/mL), Andrographis paniculate (IC 50 ¼ 1.78 AE 0.35 mg/mL), and Thunbergia laurifolia (IC 50 ¼ 4.66 AE 0.27 mg/mL). However, the potencies of these extracts were lower than that of acabose (IC 50 ¼ 0.55 AE 0.11 mg/mL). Therefore, this study investigated and developed a formulation of this recipe using computational docking. Among 61 compounds, 7 effectively inhibited AG, including chlorogenic acid (IC 50 ¼ 819.07 pM) through 5 hydrogen bonds (HBs) and 2 hydrophobic interactions (HIs); β-sitosterol (IC 50 ¼ 4.46 nM, 6 HIs); ergosterol peroxide (IC 50 ¼ 4.18 nM, 6 HIs); borapetoside D (IC 50 ¼ 508.63 pM, 7 HBs and 2 HIs); borapetoside A (IC 50 ¼ 1.09 nM, 2 HBs and 2 His), stephasubimine (IC 50 ¼ 285.37 pM, 6 HIs); and stephasubine (IC 50 ¼ 1.09 nM, 3 HBs and 4 HIs). These compounds bind with high affinity to different binding pockets, leading to additive effects. Moreover, the pharmacokinetics of six of these seven compounds (except ergosterol peroxide) showed poor absorption in the gastrointestinal tract, which would allow for competitive binding to AG in the small intestine. These results indicate that the development of these 6 compounds into oral antidiabetic agents is promising.

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Acanthamoeba species are capable of causing amoebic keratitis (AK). As a monotherapy, alpha-mangostin is effective for the treatment of AK; however, its bioavailability is quite poor. Moreover, the efficacy of therapy is contingent on the parasite and virulent strains. To improve readiness against AK, it is necessary to find other derivatives with accurate target identification. Beta-tubulin (BT) has been used as a target for anti-Acanthamoeba (A. keratitis). In this work, therefore, a model of the BT protein of A. keratitis was constructed by homology modeling utilizing the amino acid sequence from NCBI (GenBank: JQ417907.1). Ramachandran Plot was responsible for validating the protein PDB. The verified BT PDB was used for docking with the specified ligand. Based on an improved docking score compared to alpha-mangostin (AM), two modified compounds were identified: 1,6-dihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (C1) and 1,6-dihydroxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (C2). In addition, molecular dynamics simulations were conducted to analyze the interaction characteristics of the two bound BT–new compound complexes. During simulations, the TRP9, ARG50, VAL52, and GLN122 residues of BT-C1 that align to the identical residues in BT-AM generate consistent hydrogen bond interactions with 0–3 and 0–2. However, the BT-C2 complex has a different binding site, TYR 258, ILE 281, and SER 302, and can form more hydrogen bonds in the range 0–4. Therefore, this study reveals that C1 and C2 inhibit BT as an additive or synergistic effect; however, further in vitro and in vivo studies are needed.

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Introduction Bioactive compounds from traditional medicines are good alternatives to standard diabetes therapies and may lead to new therapeutic discoveries. The stems of Bauhinia strychnifolia Craib. (BC) have a possible antihyperglycemic effect; However, the extraction of astilbin from BC has never been recorded in alpha-glucosidase inhibitory activities. Methods Using liquid chromatography–mass spectrometry (LC–MS/MS), 32 compounds were detected in the BC extract. The screening was based on peak area. Seven compounds found. PASS recognized all seven compounds as potential alpha-glucosidase (AG) inhibitors. Astilbin and quercetin 3-rhamnoside were the most likely inhibitors of AG. Arguslab, AutoDock, and AutoDock Vina investigated the binding of the two compounds and AG. The binding stability was confirmed by molecular dynamics (MD). In addition, the optimum solvent extraction was studied via CosmoQuick, and extracts were examined with 1H-NMR prior to testing with AG. Results All three software programs demonstrated that both compounds inhibit AG more effectively than acarbose. According to the sigma profile, THF is recommended for astilbin extraction. The BC extract with THF showed outstanding AG inhibitory action with an IC50 of 158 ± 1.30 µg mL-1, which was much lower than that of the positive control acarbose (IC50 = 190 ± 6.97 µg mL-1). In addition, astilbin from BC was found to inhibit AG strongly, IC50 = 22.51 ± 0.70 µg mL-1 through the extraction method of large-scale astilbin with THF has the best extraction capacity compared to other solvents, hence the initial stage of extraction employs THF to extract and precipitate them with ethyl acetate and water. Conclusion In silico and in vitro studies reveal that astilbin inhibits AG and is superior to acarbose, validating its promise as an AG inhibitor. Overall, astilbin was the most bioactive component of BC for antidiabetic action.