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Tristaniopsis merguensis is a member of the Myrtaceae family. The leaves of T. merguensis are frequently utilized as herbal tea. The study aimed to evaluate the polyphenolic content, antioxidant, and cytotoxic properties of ethyl acetate fractions derived from Tristaniopsis merguensis (ETM). In addition, it also aimed to conduct an LC-HRMS analysis of a potential fraction to ascertain its suitability as an antioxidant and anticancer active ingredient. An antioxidant evaluation was carried out using the ABTS and DPPH methods. Meanwhile, an in silico study was performed using the target protein elastase (HER-2). A total of twenty metabolites of T. merguensis were identified in the potential fraction ETM.05. In antioxidant testing, the T. merguensis fraction, with code ETM.05, demonstrated potent antioxidant activity based on the ABTS and DPPH methods, with IC50 values of 64.830 ± 2.803 µg/mL and 40.252 ± 0.032 µg/mL, respectively. This resulted in the categorization of the fraction as a strong antioxidant. In the anticancer testing, ETM.05 also demonstrated potent anticancer activity, with an IC50 value of 10.66 µg/mL, which was categorized as a very strong activity in comparison to the positive control (cisplatin), which exhibited an IC50 value of 12.24 µg/mL. The in silico study indicates that the identified metabolites have the potential to bind to the target protein HER-2, which plays a role in remodeling the breast cancer process. This research suggests that the fraction ETM.05 from the ethyl acetate leaves fraction of T. merguensis has the potential to serve as an active antioxidant and anticancer source.

Macroalgae is a protein source with the potential to yield antimicrobial peptides (AMPs) that exhibit a wide range of biological activities. This study aimed to find bioactive peptide-based antibacterial compounds from marine macroalgae Chondrus crispus protein hydrolysate. The peptides were isolated by solid phase extraction with a strong cation exchanger from trypsin-digested and α-chymotrypsin-digested hydrolysates. Certain fractions of the hydrolyzed protein displayed a good inhibition zone, with the α-chymotrypsin-digested fraction eluted at pH 9 exhibiting the highest inhibition against Gram-negative bacteria Staphylococcus aureus. Several peptides were characterized as cationic helical peptides with hydrophobicity percentages of 16.67–77.78%. The potential antibacterial peptide P01 KKNVTTLAPLVF was identified as an α-helical cationic antibacterial peptide with 0.525 GRAVY value, amphipathic structure, and +2 total charge. Moreover, strong interaction was observed between P07 SAGSGNEGLSGW and P20 RTASSR peptide with DNA gyrase and DHFR receptors from S. aureus with binding energy -8.0 and -7.3 kcal/mol, respectively.

Anticancer peptide is one of the target in the development of new anticancer drug. Bioactive peptide can be originated from isolated free peptide or produced by hydrolysis of protein. Protein is the main component of Naja kaouthia venom, and due to the toxicity of the venom, it can be assessed as the source of anticancer peptides. This study aims to characterize the venom protein and to identify peptides from the snake venom of N. kaouthia as anticancer. Proteome analysis was employed trypsin hydrolysis of N. kaouthia venom protein completed with HRMS analysis protein database query. Preparative tryptic hydrolysis of the protein followed by reverse-phased fractionation and anti breast cancer activity testing were performed to identify the potent anticancer from the hydrolysate. Proteomic analysis by high-resolution mass spectrometry revealed that there are 20 enzymatic and non-enzymatic proteins in N. kaouthia venom. The 25% methanol peptide fraction had the most active anticancer activity against MCF-7 breast cancer cells and showed promising selectivity (selectivity index = 12.87). Amino acid sequences of eight peptides were identified as potentially providing anticancer compounds. Molecular docking analysis showed that WWSDHR and IWDTIEK peptides gave specific interactions and better binding affinity energy with values of −9.3 kcal/mol and −8.4 kcal/mol, respectively. This study revealed peptides from the snake venom of N. kaouthia became a potent source of new anticancer agents.

Bioactive peptides play an important role in targeting cancer cells. Venom protein from Naja sumatrana can be explored as a source of bioactive peptides. This research aims to identify and study the molecular docking of bioactive peptides (BPs) from trypsin hydrolysate of N. sumatrana venom protein which was fractionated using an SPE C18 column. The venom of N. sumatrana was hydrolyzed with trypsin enzyme. The protein hydrolysate was then fractionated using an RP-SPE HyperSep Retain PEP column, and the peptide fractions were tested for their anticancer activity against MCF-7 breast cancer cells using the (3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide (MTT) method. Identification of peptides in the active fraction was carried out through high-resolution mass spectrometry. The identified peptides were molecularly docked with the EGFR receptor using AutoDock Vina. The results showed that the degree of hydrolysis was 74.7%. The 75% methanol fraction is the active fraction against MCF-7 cells, with an IC50 value of 4.80 μg/mL and a selectivity index of 5.00. Peptide-active anticancer fractions with the sequence of NSLLVK, SSLLVK and TVPVKR were successfully identified and exhibited high binding affinity values, good RMSD values, and the most suitable model for the epidermal growth factor receptor.

The use of peptide drugs to treat cancer is gaining popularity because of their efficacy, fewer side effects, and several advantages over other properties. Identifying the peptides that interact with cancer proteins is crucial in drug discovery. Several approaches related to predicting peptide-protein interactions have been conducted. However, problems arise due to the high costs of resources and time and the smaller number of studies. This study predicts peptide-protein interactions using Random Forest, XGBoost, and SAE-DNN. Feature extraction is also performed on proteins and peptides using intrinsic disorder, amino acid sequences, physicochemical properties, position-specific assessment matrices, amino acid composition, and dipeptide composition. Results show that all algorithms perform equally well in predicting interactions between peptides derived from venoms and target proteins associated with cancer. However, XGBoost produces the best results with accuracy, precision, and area under the receiver operating characteristic curve of 0.859, 0.663, and 0.697, respectively. The enrichment analysis revealed that peptides from the Calloselasma rhodostoma venom targeted several proteins (ESR1, GOPC, and BRD4) related to cancer.

Vernonia amygdalina was reported to be used as a therapy for Diabetes Mellitus (DM). One of the mechanisms of therapy DM was to inhibit the action of the α-amylase enzyme. This study aimed to prove the presence of compounds that could inhibit the action of α-amylase. Vernonia amygdalina leaves were macerated with methanol and partitioned into n-hexane, dichloromethane (DCM), and ethyl acetate (EtOAc). Furthermore, they were tested for α-amylase inhibitory activity and analyzed using liquid chromatography-high resolutions mass spectrometry (LC-HRMS). Molecular docking and molecular dynamics simulation (MD simulation) examined unique compounds in the extract with good activity and chromatogram results. The EtOAc extracts showed potential as α-amylase inhibitors indicated by their IC50 values, namely 3.0 μg/mL. There are five unique compounds in the EtOAc extract predicted as 3-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid (compound 1), 2-hexylpentanedioic acid (compound 2), (2E,4E)-5-[1-hydroxy-2,6-dimethyl-4-oxo-6-({3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] oxy}methyl)cyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid (compound 3), 3,5,5-trimethyl-4-(3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-1-yl)oxy}butyl)cyclohex-2-en-1-one (compound 4), and 2-{[(6E)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy}-6-(hydroxymethyl)oxane-3, 4,5-triol (compound 5). The molecular docking analysis showed that compound 3 had better interaction energy (Ei) (-8.59 kcal/mol) and inhibition constant (Ki) values (0.503 μM) than acarbose. These data were supported by MD simulations based on the parameters of RMSD value, the radius of gyration, and protein-ligand interaction energy.

Context: Vernonia amygdalina has been reported as a potential antidiabetic agent. One of the mechanisms in diabetes mellitus treatment is the inhibition of the α-amylase enzyme’s action. Objective: This study is aimed to identify the presence of secondary metabolites in Vernonia amygdalina leaf extract, which has the potential as α-amylase inhibitors through phytochemical screening combined with metabolomic analysis. Materials and methods: Methanol extract from Vernonia amygdalina leaf was partitioned into n-hexane, dichloromethane (DCM), and ethyl acetate. From this process, methanol, hexane, DCM, and ethyl acetate extracts were obtained. These extracts were then being tested for phytochemical screening, α-amylase inhibition, and FTIR. Then FTIR data were used for metabolomic analysis (PCA and PLS). Results: The results of the α-amylase inhibition test showed that the ethyl acetate extract had the smallest IC50 average value, which was 3.00 μg/mL. Based on the phytochemical screening test results, the extract showed positive for the presence of compounds such as flavonoids, phenols, tannins, alkaloids, and saponins. From the PCA analysis (Bi-plot), the wavenumbers that were influential in the ethyl acetate extract were 1436 to 1681 and 3341 to 3348 cm−1. In theory, functional groups such as CH, CC, CO, NH, and OH appeared on the absorption. From the PLS analysis, these wavenumbers affected the activity. Conclusion: The most potential extract as an α-amylase inhibitor was the ethyl acetate extract. Based on phytochemical screening tests and metabolomic analysis, it was proven that this extract contained compounds as hypoglycemic agents.

Research on the isolation, toxicity test, antimalarial test, and identification of the active compound from the ethyl acetate fraction of Stylissa massa sponge from Oenggae waters, Rote Island, has been conducted. This study aimed to investigate the antimalarial activity of the ethyl acetate fraction of the Stylissa massa sponge. Isolation was carried out by the extraction method using a mixed solvent of methanol: dichloromethane of 3: 2 (v/v), then the extract was partitioned in a solvent mixture of ethyl acetate: water of 1: 2 (v/v). The ethyl acetate extract obtained was separated by column chromatography using the gradient polarity system method. The toxicity test of each fraction was carried out by the Brine Shrimp Lethality Test (BSLT) method, and the antimalarial test was carried out by the haematin polymerization inhibition method. Identification of compounds from the active fraction in the antimalarial test was carried out using Liquid Chromatography-Mass Spectrometry (LC-MS). The extraction yield was 1.14 g (0.23%) of the ethyl acetate extract in the form of a dark brownish-yellow oily solid. Separation by column chromatography resulted in 15 fractions. Toxicity test results showed the four most active fractions with LC50 values, which are very promising for new drug discovery. The IC50 value in the antimalarial activity test of the four fractions indicated that the Stylissa massa sponge ethyl acetate extract was more active than the standard chloroquine compound (115 μg/mL). The LC-MS analysis indicates that fraction 11 contains two compounds that have been reported, and 1 compound is unknown. In contrast, fraction 14 indicates that it contains three compounds that have been reported and one unknown compound.

Salam leaf (Syzygium polyanthum) is an Indonesian traditional herbs with high bioactive compound potential. Unfortunately, as an alternative method that is friendly to heat-susceptible bioactive compound, the ultrasonication extraction method has not been widely used to extract Salam leaves. Meanwhile, the processing time and the ratio of the use of solvents are some of the determinants of the performance of this method. Hence, this research examined the ultrasonication method for extracting bioactive compounds from Salam leaf from the time and ratio of the solvent used. The results were showed that the best condition was from the solvent ratio to sample of 12:1 for 15 min extraction time. These conditions gave results in an 18.57% yield of salam leaf extract, 74.20 ± 0.19 mg Gallic acid equivalent/g salam leaf extract of total phenolic content, 22.00 ± 0.08 mg Quercetin equivalent/g salam leave extract of total flavonoid content, 78.79% of 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging activity, and IC50 antioxidant activity of 20.25 µg/ml salam leave extract. The best extraction conditions are able to provide Salam leaf extract with very strong antioxidant potential.

Andrographis paniculata is widely used as a traditional medicine in Asian countries. It has been classified as a safe and non-toxic medicine by traditional Chinese medicine. The investigation of the biological activities of A. paniculata is still focused on the crude extract and isolation of its main active compound, andrographolide, and its derivatives. However, the use of andrographolide alone has been shown to exacerbate unwanted effects. This highlights the importance of developing a fraction of A. paniculata with enhanced efficacy as an herbal-based medicine. In this study, the extraction and fractionation of A. paniculata, followed by quantitative analysis using high-performance liquid chromatography coupled with a DAD detector, were established to quantify the andrographolide and its derivative in each fraction. Biological activities, such as antioxidant, anticancer, antihypertensive, and anti-inflammatory activities, were evaluated to study their correlations with the quantification of active substances of A. paniculata extract and its fractions. The 50% methanolic fraction of A. paniculata exhibited the best cytotoxic activities against CACO-2 cells, as well as the best anti-inflammatory and antihypertensive activities compared to other extracts. The 50% methanolic fraction also displayed the highest quantification of its main active compound, andrographolide, and its derivatives, 14-deoxy-11,12-didehydroandrographolide, neoandrographolide, and andrograpanin, among others.

In this study, the chloro-substituted hydroxyxanthones were prepared by cyclodehydration of acid derivatives and substituted phenol in the presence of Eaton reagent, followed by halogenations step to electrophilic substitution of chlorine in a moderate yield. The in vitro anticancer activity study on various cell lines revealed that the chloro functional group increases the anticancer activity of the hydroxyxanthone derivatives. The molecular docking study showed that there was a binding interaction between chloro-hydroxyxanthone and the amino acid residues such as Asp810, Cys809, Ile789, His790, and Leu644 of protein tyrosine kinase receptor (1T46.pdb).

Snake envenomation is a severe economic and health concern affecting countries worldwide. Snake venom carries a wide variety of small peptides and proteins with various immunological and pharmacological properties. A few key research areas related to snake venom, including its applications in treating cancer and eradicating antibiotic-resistant bacteria, have been gaining significant attention in recent years. The goal of the current study was to analyze the global profile of literature in snake venom research. This study presents a bibliometric review of snake venom-related research documents indexed in the Scopus database between 1933 and 2022. The overall number of documents published on a global scale was 2999, with an average annual production of 34 documents. Brazil produced the highest number of documents (n = 729), followed by the United States (n = 548), Australia (n = 240), and Costa Rica (n = 235). Since 1963, the number of publications has been steadily increasing globally. At a worldwide level, antivenom, proteomics, and transcriptomics are growing hot issues for research in this field. The current research provides a unique overview of snake venom research at global level from 1933 through 2022, and it may be beneficial in guiding future research.

The effect of pre-mixing by mechanical stirring before hydrothermal and hydrothermal time on the crystalline phases and morphology of titania has been studied. It was shown that nanotubes titania can be obtained after 5 h hydrothermal at 150 °C. The XRD patterns and Raman spectra of the produced powders showed the existence of anatase and titanate crystalline phases. At the longest stirring, TiO2 (B) was observed. High textural coefficient for [200] plane of anatase (TC200) confirmed oriented growth of one-dimensional anatase along [200]. All powders resulted at various stirring time were nanotubes, as confirmed by Transmission Electron Microscope (TEM). It was found that the longer the stirring, the higher the surface area of the nanotubes. All powders showed type-IV isotherm for nitrogen gas adsorption/desorption, indicating the existence of mesoporous materials. However, long hydrothermal induced the nanospheres formation, hence reducing the surface area. The band-gap of the resulted titania nanotubes were ranging from 3.11–3.16 eV. The photocatalytic performance toward the degradation of methylene blue of the titania nanotubes was higher (~50%) compared to the bulk TiO2 (~5%) under visible-light and was comparable under UV-light (~60%). These results pave a way of producing visible-sensitive TiO2 photocatalyst by altering the morphology.

A study to differentiate the pure medicinal herbs from the mix medicinal herbs with chemical drug material has been done. For this purpose, we conducted fingerprinting of commercial medicinal herbs and chemical drug material allopurinol using 1H-NMR followed with chemometrics analysis. Nine commercial traditional herbal medicines claimed for rheumatic were used as samples as well as allopurinol as the chemical drug standard. Extraction of samples was done by ultrasonicator for 15 min in methanol-d4 containing 0.01% TMSP as an internal standard. Each type of herbal medicine was prepared in three replicates. The phytochemical analysis was done by 500 MHz JEOL NMR. The chemometrics analysis was done using SIMCA software following the 1H NMR spectra processing with MNOVA software. All spectra showed no contamination with allopurinol. The specific signals of allopurinol at aromatic regions were confirmed not present when the spectra were stacked together. Hence, the result of OPLS-DA analysis convinced that the herbs were clearly separated the medicinal herbs into 3 classes. Jamu 1 is separated from others showed very high intensity of several signals which may indicate an addition of chemical medicines but not allopurinol. The clear separation of other two groups may corresponds to the similarity of ingredients. These results also showed that most of traditional medicines which produced by small industries, the traditional medicines contain no active pharmaceutical ingredients (allopurinol) indicating a high safety of Indonesia traditional medicines.

A study of TiO2(rod)-SiO2 composites coated with polyaniline (PANI) has been performed. PANI was synthesized through in-situ polymerization of aniline at various concentration (0.0137, 0.0274, and 0.0411 M) on the composite under acidic condition. PANI was confirmed by the appearance of C=N, C=C vibrations and the redshift of the band-gap from 3.14 eV for the TiO2(rod)-SiO2 into 3.0 eV for the TSP01 composite. It is also shown that the polymerization does not change the crystal structure of TiO2(rod)-SiO2 as confirmed by the XRD pattern. The TEM image shows a mixed structure of SiO2 coated by TiO2(rod)-PANI layers and the oxides coated by PANI layers. Therefore, the surface area of the resulted TiO2(rod) and the composites did not change significantly. The T TiO2(rod)-SiO2-PANI composite give small improvement under visible irradiation from 20.25 to 25.59% (around 5% from the bulk of TiO2(rod)) and from 25.03 to 25.59% (around 2% from TiO2(rod)-SiO2 composite). The mixed structure of the composites, as well as the formation of excessive layers of PANI, are possibly the case for the low photoactivity. Further improvement to obtain a core-shell structure with a thin layer of PANI is still sought.

Ultraviolet (UV) irradiation is a serious problem for skin health thus the interest in the research to develop sunscreen agent has been increasing. Chalcone is a promising compound to be developed as its chromophore absorbs in the UV region. Therefore, in the present work, we synthesized eight chalcone derivatives through Claisen–Schmidt condensation at room temperature. The evaluation of the optical properties of each chalcone derivatives in the UV region was conducted through spectroscopic and computational studies. The synthesized chalcones were obtained in good yields and they were active in the UV region. The results revealed that more methoxy substituents to chalcone leads toward red shift. All chalcone derivatives have high molar absorptivity value (21,000–56,000) demonstrating that they have the potential to be used as the sunscreen agent. The cytotoxicity assay showed that chalcone derivatives were demonstrating low toxicity toward normal human fibroblast cell, which is remarkable. Therefore, we concluded that the synthesized chalcones in this work were potential to be developed as novel sunscreen agents in real application.

With the aim of searching for new antibacterial compound from marine soft corals, the investigation had been conducted on antibacterial activity of an extract from soft corals Sarcophyton trocheliophorum in the n-hexane, ethyl acetate, n-butanol, and aqueous fractions. The antibacterial activity was tested against two Gram-positive bacteria, viz. Bacillus subtilis (ATCC 6633) and Staphylococcus aureus (ATCC 25923), and two Gram-negative bacteria, viz. Escherichia coli (ATCC 25922) and Vibrio cholerae (ATCC 14035) using the agar disc diffusion assay. Among them, the n-hexane fraction was the most active against three tested bacteria, viz. Bacillus subtilis, Staphylococcus aureus and Vibrio cholerae at the concentration 125 µg/ml, with inhibition zone 14.2, 18.2, 13.8 mm, respectively. Isolation and purification of the active component from the n-hexane fraction led to a known cembranoid-type diterpene, sarcophytoxide. The chemical structure of the isolated compound was determined by IR, MS and NMR, as well as compared to data from the literature. Sarcophytoxide showed moderate activity against B. subtilis, S. aureus and V. cholerae, with a minimum inhibitory concentration (MIC) of 125, 100, 125 mg/ml, respectively.

Objective: To investigate the antioxidant, antibacterial, antimalarial activities and cytotoxicity of the n-hexane, ethyl acetate, n-butanol, and aqueous fractions from a crude extract of Lobophytum sp. Methods: This organism was collected from the Selayar Islands (South Sulawesi). The antioxidant activity was performed by the 1,1-diphenyl-2-picryl hydrazyl radical scavenging method. All fractions from the crude extract of Lobophytum sp. were examined for their cytotoxicity using the brine shrimp lethality bioassay and heme polymerization inhibitory activity assay for antimalarial activity. Results: It was found that the ethyl acetate, n-butanol and aqueous fractions exhibited heme polymerization inhibitory activity with IC50 values of 11.7, 14.3 and 12.0 μg/mL, respectively, while the n-butanol fraction showed moderate antioxidant activity and cytotoxicity with IC50 values of 150.00 and 92.74 μg/mL, respectively. Conclusions: This study provides information on antioxidant, antibacterial and antimalarial activities as well as the cytotoxicity of all fractions from the crude extract of Lobophytum sp. This is a new report of antimalarial substances derived from Lobophytum sp.