Study of chemical reactivity and molecular interactions of the hydrochlorothiazide-4-aminobenzoic acid cocrystal using spectroscopic and quantum chemical approaches.

In this study, the molecular, electronic, and chemical properties of the drug hydrochlorothiazide (HCTZ) are determined after cocrystallization with 4-aminobenzoic acid (4-ABA). Analysis has been performed to understand how those variations lead to alteration of physical properties and chemical reactivity in the cocrystal HCTZ-4ABA. IR and Raman characterizations were performed along with quantum chemical calculations. A theoretical investigation of hydrogen bonding interactions in HCTZ-4ABA has been conducted using two functionals: B3LYP and wB97X-D. The results obtained by B3LYP and wB97X-D are compared which leads to the conclusion that B3LYP is the best applied function (density functional theory) to obtain suitable results for spectroscopy. The chemical reactivity descriptors are used to understand various aspects of pharmaceutical properties. Natural bond orbital (NBO) analysis and quantum theory of atoms (QTAIM) are used to analyze nature and strength of hydrogen bonding in HCTZ-4ABA. QTAIM analyzed moderate role of hydrogen bonding interactions in HCTZ-4ABA. The calculated HOMO-LUMO energy gap shows that HCTZ-4ABA is chemically more active than HCTZ drug. These chemical parameters suggest that HCTZ-4ABA is chemically more reactive and softer than HCTZ. The results of this study suggest that cocrystals can be a good alternative for enhancing physicochemical properties of a drug without altering its therapeutic properties.

Novel insights on the Pd speciation in Pd/SSZ-13 and on the role of H2O in the Pd reduction by CO.

Pd speciation induced by the combined effect of CO and water on Pd/SSZ-13 samples prepared by both impregnation and ion exchange was examined by FT-IR spectroscopy of CO adsorbed at room temperature and at liquid nitrogen temperature on anhydrous and hydrated samples. Starting from the literature findings related to the CO reducing effect on Pd cations, the present work gives precise spectroscopic evidences on how water is necessary in this process not only for compensating with H+ the zeolite exchange sites set free by Pd reduction, but also for mobilizing isolated Pd2+/Pd+ cations and making possible the reduction reactions. The aggregation of some Pd+ sites, just formed by the reduction and mobilized by the hydration, gives rise to the formation of Pd2O particles. Also, Pd0(100) sites are observed with CO on hydrated sample, formed by the aggregation and reduction of isolated Pd cations. Moreover, Pd0(111) sites are formed on the surface of PdOx particles during CO outgassing. The observation of the combined effect of water and CO allowed to define assignments of IR bands related to carbonyls of Pd in different oxidation states and coordination degrees.

Photocatalytic Nanocomposite Based on Titanate Nanotubes Decorated with Plasmonic Nanoparticles for Enhanced Broad-Spectrum Antibacterial Activity.

Infections resulting from microorganisms pose an ongoing global public health challenge, necessitating the constant development of novel antimicrobial approaches. Utilizing photocatalytic materials to generate reactive oxygen species (ROS) presents an appealing strategy for combating microbial threats. In alignment with this perspective, sodium titanate nanotubes were prepared by scalable hydrothermal method using TiO2 and NaOH. Ag, Au, and Ag/Au-modified titanate nanotubes (TNTs) were prepared by a cost-effective and simple ion-exchange method. All samples were characterized by XRD, FT-IR, HRTEM, and DLS techniques. HRTEM images indicated that the tubular structure was preserved in all TNTs even after the replacement of Na+ with Ag+ and/or Au3+ ions. The antibacterial activity in dark and sunlight conditions was evaluated using different bacterial strains, Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa. The results showed that while a low bacterial count (∼log 5 cells per well) was used for inoculation, the TNTs exhibited no antibacterial activity against the three bacterial strains, regardless of whether they were tested under light or dark conditions. However, the plasmonic nanoparticle-decorated TNTs showed remarkable activity in the dark. Additionally, Ag/Au-TNTs demonstrated significantly higher activity in the dark compared with either Ag-TNTs or Au-TNTs alone. Notably, under dark conditions, the Au/Ag-TNTs achieved log reductions of up to 4.5 for P. aeruginosa, 5 for S. aureus, and 3.7 for E. coli. However, when exposed to sunlight, Au/Ag-TNTs resulted in a complete reduction (log reduction ∼9) for P. aeruginosa and E. coli. The combination of two plasmonic nanoparticles (Ag/Au) decorated on the surface of TNTs showed synergetic bactericidal activity under both dark and light conditions. Ag/Au-TNTs could be explored to design surfaces that are responsive to visible light and exhibit antimicrobial properties.

Observation on Switching Properties of WO3-Based H2 Sensor Regulated by Temperature and Gas Concentration.

Transition metal oxide semiconductors have great potential for use in H2 sensors, but in recent years, the strange phenomena about gas-sensitive performance associated with their special properties have been more widely discussed in research. In some cases, the resistance of transition metal oxide gas sensors will emerge with some changes contrary to their intrinsic semiconductor characteristics, especially in gas sensor research of WO3. Based on the hydrothermal synthesis of WO3, our work focuses on the abnormal change of tungsten oxide resistance to different gases at low temperature (80-200 °C) and high temperature (above 200 °C). Through in situ FT-IR and in situ XPS, combined with density functional theory calculations, a new reasonable explanation of WO3 is proposed for the abnormal resistance change caused by temperature and the strange response due to gas concentration. The occurrence of these findings can be attributed to the synergistic effect resulting from the presence of two contributing factors. One of them is attributed to the alteration in the surface valence state of WO3 induced by gas, resulting in the reduction of W6+. The other one is due to the reaction between gas and adsorbed oxygen on the surface of WO3. This work presents a novel and rational concept for addressing the reaction mechanism between gas and transition metal oxide semiconductors, thereby paving the way for the development of highly efficient gas sensors based on transition metal oxide semiconductors.

New phase transition of p-cresol studied by DSC analysis and FT-IR spectroscopy.

We have investigated polymorphism in p-cresol using the FT-IR spectroscopy and differential scanning calorimetry. The present results show that in addition to the well-known two crystalline phases of p-cresol, which melts at 307.6 and 309.2 K, we discovered the existence of a new crystalline phase, which melts at 302.9 K. For the first time we have received the FT-IR spectra of three polymorphs and their temperature dependencies in the region 300-12 K. Comparison between the FT-IR spectra of three polymorphs shows that they are completely different.

The in vitro and in silico investigations on the α-amylase inhibitor derived from Leptadenia lanceolata (Poir.) Goyder leaf extract.

An attempt has been made to assess the α-amylase inhibitory activity of a phytochemical compound extracted and purified from the leaf extract of Leptadenia lanceolata. The total yield of the crude leaf extract was 11.42% and among the different solvents involved in this study, hexane and ethyl acetate at 7:3 was effective in the separation of phytochemical compounds. Hexane and ethyl acetate at 25:75% ratios (elution S4) were found greater in inhibiting α-amylase enzyme (83%). The most abundant compound found was Phytol (3,7,11,15-tetramethyl-2-hexadecen-1-ol) and its derivatives. It resulted that the binding energy for acarbose and phytol were -8.1 kcal/mol and -5.9 kcal/mol respectively. However, the binding affinity was greater in the case of acarbose than phytol and the binding sites are different for both the ligands. Therefore, this study adds scientific evidence of the α-amylase inhibitory activity of phytol derived from the leaf extract of L. lanceolata.

Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) analysis of human nails: Implications for age determination in forensics.

A person's age estimation from biological evidence is a crucial aspect of forensic investigations, aiding in victim identification and criminal profiling. In this study, we present a novel approach of utilizing Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy to predict the age of donors based on nail samples. A diverse dataset comprising nails from donors spanning different age groups was analyzed using ATR FT-IR, with subsequent multivariate analysis techniques used for age prediction. The developed partial least squares regression (PLS-R) model demonstrated promising accuracy in age estimation, with a root mean square error of prediction (RMSEP) equal to 11.1 during external validation. Additionally, a partial least squares discriminant analysis (PLS-DA) classification model achieved high accuracy of 88% in classifying donors into younger and older age groups during external validation. This proof-of-concept study highlights the potential of ATR FT-IR spectroscopy as a non-destructive and efficient tool for age estimation in forensic investigations, offering a new approach to forensic analysis with practical implications.

Quantifying the effects of repeated dyeing: Morphological, mechanical, and chemical changes in human hair fibers.

As hair dyeing gains popularity across all age groups, concerns about the potential damage caused by chemical treatments are also on the rise. Chemical dyes have a multifaceted impact on hair fibers, affecting their morphology, physical structure, and protein composition. In a comprehensive study, we investigated the alterations in morphological and mechanical properties, as well as the chemical composition of hair fibers following continuous dyeing. Our analysis employed various techniques, including atomic force microscopy (AFM), Fourier transform infrared (FT-IR) spectroscopy, and tensile strength measurements. To assess the cumulative damage resulting from repeated dyeing, we progressively increased the number of dyeing up to 10. Surprisingly, even a single dyeing session inflicted noticeable harm on the hair. However, the detrimental effects escalated significantly when hair underwent three or more consecutive dye treatments. While the mechanical properties and protein composition exhibited non-linear changes with increasing the number of dyeing, we observed that nanoscale damage to the cuticle surface intensified proportionally with the number of dyeing. These results highlight the critical need to consider the impacts of hair dyeing practices on both the health and the structural integrity of hair.

Combining Multiple Spectroscopic Techniques to Reveal the Effects of Staphylococcus aureus Infection on Human Bone Tissues.

Osteomyelitis (OM) and periprosthetic joint infections (PJIs) are major public health concerns in Western countries due to increased life expectancy. Infections usually occur due to bacterial spread through fractures, implants, or blood-borne transmission. The pathogens trigger an inflammatory response that hinders bone tissue regeneration. Treatment requires surgical intervention, which involves the precise removal of infected tissue, wound cleansing, and local and systemic antibiotic administration. Staphylococcus aureus (SA) is one of the most common pathogens causing infection-induced OM and PJIs. It forms antimicrobial-resistant biofilms and is frequently found in healthcare settings. In this proof-of-concept, we present an approach based on multiple spectroscopic techniques aimed at investigating the effects of SA infection on bone tissue, as well as identifying specific markers useful to detect early bacterial colonization on the tissue surface. A cross-section of a human femoral diaphysis, with negative-culture results, was divided into three parts, and the cortical and trabecular regions were separated from each other. Two portions of each bone tissue type were infected with SA for one and seven days, respectively. Multiple techniques were used to investigate the impact of the infection on bone tissue, Brillouin-Raman microspectroscopy and attenuated total reflection Fourier transform infrared spectroscopy were employed to assess and develop a new noninvasive diagnostic method to detect SA by targeting the bone of the host. The results indicate that exposure to SA infection significantly alters the bone structure, especially in the case of the trabecular type, even after just one day. Moreover, Raman spectral markers of the tissue damage were identified, indicating that this technique can detect the effect of the pathogens' presence in bone biopsies and pave the way for potential application during surgery, due to its nondestructive and contactless nature.

Unlocking the medicinal arsenal of Cissus assamica: GC-MS/MS, FTIR, and molecular docking insights.

Background and aims: This study investigated the biochemical components present in the leaves of Cissus assamica. The primary aim was to analyze these components using advanced techniques and assess their potential therapeutic applications. Methodology: Fourier Transform Infrared (FT-IR) spectroscopy, Gas Chromatography-Mass Spectrometry (GC-MS), and Mass Spectral analysis were employed to identify and characterize the compounds in Cissus assamica leaves. The mass spectra of each compound were compared with data from the Wiley and NIST libraries to determine their names, molecular masses, and chemical structures. FT-IR analysis identified characteristic functional groups by their specific frequencies. Results and discussion: FT-IR spectroscopic analysis revealed significant molecular vibrations at frequencies of 3265.63, 2853.81, 1638.60, 1469.21, and 1384.95 cm⁻¹, indicating the presence of specific functional groups. The GC-MS analysis identified distinct compounds, such as "aR-Turmerone," "Curlone," "7,8-Epoxylanostan-11-ol, 3-acetoxy-," "13-Docosenamide, (Z)-," "Phenol, 3,5-bis(1,1-dimethylethyl)-," "9,19-Cyclolanostan-3-ol, 24,24-epoxymethano-, acetate," and "Quinoline-5,8-dione-6-ol, 7-[[(4-cyclohexylbutyl)amino]methyl]-." These compounds exhibited potential therapeutic applications. Their cytotoxic, antimicrobial, antidiarrheal, anti-hyperglycemic, and pain-relieving properties were evaluated by comparing them with reference ligands targeting specific receptors, including dihydrofolate reductase (DHFR), epidermal growth factor receptor (EGFR), kappa opioid receptor (KOR), glucose transporter 3 (GLUT 3), and cyclooxygenase 2 (COX-2). Conclusion: The results of this study suggest that Cissus assamica leaves contain bioactive compounds with potential therapeutic benefits for treating infections, diarrhea, hyperglycemia, and pain. However, further research is needed to conduct comprehensive phytochemical screening and establish the precise mechanisms of action for the crude extract or the plant-derived compounds.

Phytochemical, spectroscopic analysis and antifungal activity on bell peppers of hydrothermal bioactive metabolites of Humulus lupulus L. extracts.

This study aimed to evaluate the impact of temperature on the potential extraction of bioactive compounds from aqueous hop extract samples. The main bioactive components were characterised and analysed by LC-MS/MS, FT-IR, phenolic compounds and total flavonoids. Antifungal activity was evaluated in vitro and in vivo in bell peppers. LC-MS/MS analysis demonstrated increases and decreases of bioactive compounds in both extracts depending on the extraction temperature of 25 or 65 °C. The bioactive compounds showed significant changes in the bands between 2786 to 3600 cm-1 and 1022 to 1729 cm-1 in the FT-IR spectrum. The highest antifungal activity against the microorganisms was observed in the EkuanotMT extract at an extraction temperature of 65 °C. The in vivo test with bell peppers presented antifungal activity during five days of evaluation under normal environmental conditions without refrigeration, presenting ≤ 52% of the disease due to F. oxysporum and A. solani.

Cloning, Overexpression and Application of Lipase from Thermotolerant Bacillus subtilis TTP-06 in the Degradation of Polyhydroxyalkanoate.

Polyhydroxyalkanoates (PHAs) constitute a principal group of bio-degradable polymers that are produced by certain microbes under limited supply of nutrients. PHA is a linear polyester that comprises of 3-hydroxy fatty acid monomers. Triacylglycerol acylhydrolases are known to catalyze the hydrolysis of ester linkages and in turn they are beneficial in the degradation of PHA. In present study, lipase-catalyzed degradation of PHA synthesized by Priestia megatarium POD1 was monitored. A gene from thermotolerant Bacillus subtilis TTP-06 that was capable of expressing lipase enzyme was amplified by PCR, cloned into a pTZ57R/T-vector, transferred to an expression vector pET-23a (+) and expressed in Escherichia coli BL21 (DE3) cells. The recombinant enzyme purified to 19.37-fold had a molecular weight of 30 kDa (SDS-PAGE analysis). Scanning Electron Microscopy (SEM) revealed changes in the surface morphology of native and treated PHA films. Further, changes in molecular vibrations were confirmed by Fourier Transform Infrared Spectroscopy. Supplementary Information: The online version contains supplementary material available at 10.1007/s12088-024-01329-z.

Two-Dimensional Correlation Spectroscopy (2D-COS) Tracking of the Formation of Selected Transition Metal Compounds Cu(II) and Cd(II) With Cinchonine and Their Impact on Model Components of Erythrocytes.

Cinchonine is a quinoline alkaloid known for its antimalarial properties. Due to the advantages of using compounds of metal ions with alkaloids, a copper(II) compound with cinchonine was synthesized, and, for comparative purposes, a cadmium(II) compound with cinchonine. During the synthesis, the emerging interactions between the metal ion and cinchonine were studied. After crystallization, it was examined how the obtained compounds would interact with the model blood component, hematoporphyrin IX. Ultraviolet-visible (UV-Vis) spectroscopy, Raman spectroscopy, and attenuated total reflection Fourier transform infrared spectroscopy (ATR FT-IR) were used in the study. In the case of monitoring the synthesis, the best method turned out to be UV-Vis spectroscopy, combined with the possibility of two-dimensional correlation spectroscopy (2D-COS), which enabled the identification of peaks characteristic of the interactions of the cinchonine quinoline ring with metal ions. In turn, the obtained Raman spectra showed shifts of individual bands and changes in their intensity, and 2D-COS showed the sequence of formation of individual interactions, which confirmed the formation of cinchonine compounds with metals. ATR FT-IR also allowed us to compare the spectra of the substrates used in the synthesis with the crystallized compounds and thus confirm the formation of the expected compounds. Bands characteristic of π-π-stacking interactions between the quinoline ring and the tetrapyrrole ring of hematoporphyrin IX were also observed. Observed interaction with a model blood component may be important when designing drugs for antimalarial therapy.

A nondestructive technique for the sex identification of third instar Cochliomyia macellaria larvae.

Forensic entomology plays an important role in medicolegal investigations by using insects, primarily flies, to estimate the time of colonization. This estimation relies on the development of the flies found at the (death) scene and can be affected (and sometimes corrected) by external factors, such as temperature and humidity, and internal factors, such as species and sex. This study leverages infrared (IR) spectroscopy combined with machine learning models-Partial Least Squares Discriminant Analysis (PLS-DA) and eXtreme Gradient Boosting trees Discriminant Analysis (XGBDA)-to differentiate between male and female Cochliomyia macellaria larvae, commonly found on human remains. Significant vibrational differences were detected in the infrared spectra of third instar C. macellaria larvae, with distinct peaks showing variations in relative absorbance between sexes, suggesting differences in biochemical compositions such as cuticular proteins and lipids. The application of PLS-DA and XGBDA yielded high classification accuracies of about 94% and 96%, respectively, with female spectra consistently having higher sensitivity than males. This non-destructive approach offers the potential to refine supplemental post-mortem interval estimations significantly, enhancing the accuracy of forensic analyses.

Functional characterization and biotechnological applications of exopolysaccharides produced by newly isolated Enterococcus hirae MLG3-25-1.

This study investigated the potential applications of Enterococcus hirae MLG3-25-1 exopolysaccharides (EPS), with a focus on their isolation, identification, production, and functional characteristics. After the bacterial strain was cultured in De Man-Rogosa-Sharpe (MRS) medium containing 1% glucose at 37 °C, the EPS was refined, and the highest yield of 0.85 mg/mL was achieved at the 24-h incubation period. Enterococcus hirae MLG3-25-1 was found to be able to produce EPS. The study explored the microstructure of the EPS, which resembles polysaccharide sheets with smooth surfaces, through scanning electron microscope (SEM) analysis. Through Fourier transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance (NMR) analysis, the chemical composition, aligning with glycosidic bond characteristics, has been deciphered. Furthermore, the antimicrobial and antibiofilm activities against pathogenic bacteria, particularly Bacillus sp., demonstrated potential applications in combating antibiotic resistance. The EPS exhibited notable antioxidant activity (89.36% DPPH scavenging), along with high water-holding capacity (575%), emulsifying activity, and flocculation activity, suggesting its potential as a stabilizing agent in the food industry. Overall, this study provides a comprehensive characterization of Enterococcus hirae MLG3-25-1 EPS, emphasizing its diverse applications in antimicrobial, antioxidant, and food-related industries. These findings lay the groundwork for further exploration and utilization of this EPS in various sectors.

Mushroom By-Products as a Source of Growth Stimulation and Biochemical Composition Added-Value of Pleurotus ostreatus, Cyclocybe cylindracea, and Lentinula edodes.

Spent mushroom substrates (SMSs) and mushroom basal bodies (MBBs) are significant by-products because of their nutrient content even after harvesting. This study aimed to evaluate the effect of these two by-products, derived from Agaricus bisporus (Ab) and Cyclocybe cylindracea (Cc) cultivation, as potential growth and biochemical composition add-value enhancers of edible mushroom mycelia such as Pleurotus ostreatus, C. cylindracea, and Lentinula edodes. Fungal growth substrates enriched with SMS and MBB extracts significantly affected the growth of mushroom mycelia. In particular, on P. ostreatus, the MBBs Ab and Cc extracts determined an increase in mycelial weight by 89.5%. Also, by-products influenced mushrooms' mycelial texture, which appeared more floccose and abundant in growth. FT-IR analysis showed that L. edodes mycelium, grown on MBB substrates, showed the highest increase in bands associated with proteins and chitin. Results demonstrated that mushroom by-products enhance mycelial growth and confer an enrichment of compounds that could increase mycelial resistance to pathogens and make a nutraceutical improvement.

Determination of antioxidant capacity and phenolic content of haskap berries (Lonicera caerulea L.) by attenuated total reflectance-Fourier transformed-infrared spectroscopy.

The total phenolic content (TPC) and antioxidant capacity (TAC) of haskap berries cultivated in various locations across Alberta were analyzed using attenuated total reflectance-Fourier transform infrared (ATR-FTIR) spectroscopy. The Folin-Ciocalteu assay was used to determine TPC, while TAC was quantified by 2,2-diphenyl-1-picrylhydrazl radicals (DPPH) assay and oxygen radical absorbance capacity (ORAC) assay. Three tenfold cross-validated partial least-squares regression (PLSR) models and three fivefold cross-validated deep learning models were developed separately based on FT-IR spectra collected from 22 haskap berry samples and their corresponding reference values determined through Folin-Ciocalteu, DPPH, and ORAC assays. The deep learning models (R2 = 0.95, 0.93, and 0.90 for Folin-Ciocalteu, DPPH, and ORAC assays, respectively) demonstrated better prediction capability compared to the PLSR models (R2 = 0.74, 0.72, and 0.66 for Folin-Ciocalteu, DPPH, and ORAC assays, respectively). In addition, PLS loading plots indicated that phenolic contents and polysaccharides in haskap berries could contribute to their antioxidant capacity. Using ATR-FTIR to estimate the TPC and TAC of fruits offers a rapid alternative to the conventional chemical assays.

The effect of complex formation on the static and frequency-dependent nonlinear optical properties: A combined experimental and theoretical investigation.

A novel mixed ligand Mn(II) complex of 6-Bromopyridine-2-carboxylic acid (6Brpca) and 4,4'-dimethyl-2,2'-dipyridyl has been prepared and structurally characterized using single-crystal X-ray diffraction. The spectroscopic properties were also analyzed by using FT-IR and UV-Vis spectral techniques. The coordination complexes having transition metal ions are known to have promising optical nonlinearity behavior. Therefore, B3LYP level density functional theory was used to investigate first- and second-order hyperpolarizabilities (ß and γ) and provide a deep understanding of the relation between the structure and NLO properties. The calculations of frequency-dependent α, ß, and γ at frequencies of ω = 0.0856252 and 0.0428126 au. for 6Brpca and Dmdpy ligands as well as Mn(II) complex have been also carried out using B3LYP/LanL2DZ level. Especially second harmonic generation (SHG) first and second hyperpolarizabilities (ß(-2ω;ω,ω) and γ (-2ω;ω,ω,0)) parameters for Mn(II) complex have been calculated as 11448 × 10-30 and 680035 × 10-36 esu, respectively. It has been determined that there is a tremendous increase in ß and γ parameters when 6Brpca and Dmdpy ligands coordinate to the high spin multiplicity Mn(II) ion. Theoretical calculations revealed that the large first- and second-order hyperpolarizabilities are caused by strong intramolecular charge transfer between the transition metal and the coordinated ligands. These results indicate that the the organometallic complex under investigation is valuable candidate for optoelectronic and photonic applications.

Combining Fourier-transform infrared spectroscopy and multivariate analysis for chemotyping of cell wall composition in Mungbean (Vigna radiata (L.) Wizcek).

BACKGROUND: Dissection of complex plant cell wall structures demands a sensitive and quantitative method. FTIR is used regularly as a screening method to identify specific linkages in cell walls. However, quantification and assigning spectral bands to particular cell wall components is still a major challenge, specifically in crop species. In this study, we addressed these challenges using ATR-FTIR spectroscopy as it is a high throughput, cost-effective and non-destructive approach to understand the plant cell wall composition. This method was validated by analysing different varieties of mungbean which is one of the most important legume crops grown widely in Asia. RESULTS: Using standards and extraction of a specific component of cell wall components, we assigned 1050-1060 cm-1 and 1390-1420 cm-1 wavenumbers that can be widely used to quantify cellulose and lignin, respectively, in Arabidopsis, Populus, rice and mungbean. Also, using KBr as a diluent, we established a method that can relatively quantify the cellulose and lignin composition among different tissue types of the above species. We further used this method to quantify cellulose and lignin in field-grown mungbean genotypes. The ATR-FTIR-based study revealed the cellulose content variation ranges from 27.9% to 52.3%, and the lignin content variation ranges from 13.7% to 31.6% in mungbean genotypes. CONCLUSION: Multivariate analysis of FT-IR data revealed differences in total cell wall (600-2000 cm-1), cellulose (1000-1100 cm-1) and lignin (1390-1420 cm-1) among leaf and stem of four plant species. Overall, our data suggested that ATR-FTIR can be used for the relative quantification of lignin and cellulose in different plant species. This method was successfully applied for rapid screening of cell wall composition in mungbean stem, and similarly, it can be used for screening other crops or tree species.

Exploration of Sargassum wightii: Extraction, Phytochemical Analysis, and Antioxidant Potential of Polyphenol.

Background The marine environment, with its rich biodiversity and nutrient-dense ecosystems, offers immense potential for discovering novel pharmaceutical products. Sargassum wightii is a type of brown seaweed that is particularly abundant in sulfated polysaccharides and polyphenolic compounds. These compounds are renowned for their wide range of biological activities. The exploration of such marine resources is crucial for identifying new compounds that can be harnessed for pharmaceutical and nutraceutical applications. Aims and objectives The primary aim of this study is to explore the bioactive compounds present in S. wightii, with a specific focus on its polyphenolic content. Additionally, the study seeks to evaluate the antioxidant properties of the compound. By doing so, the research aims to contribute to the growing body of knowledge on marine bioresources and their potential health benefits. Methods S. wightii samples were collected from the Mandapam coastal region in Rameshwaram, India. The cleaned seaweed was transported to the laboratory, where it was further washed, shade-dried, and ground into a fine powder. The powdered seaweed was then subjected to extraction using four different solvents: n-hexane, dichloromethane, ethyl acetate, and methanol. Phytochemical analyses were conducted on these extracts to identify the presence of various bioactive compounds. The total phenolic content of the extracts was determined, and antioxidant activity was assessed using the phosphomolybdenum method. Functional groups present in the extracts were identified using Fourier Transform Infrared (FT-IR) spectroscopy. Results Among the solvents used, the methanol extract yielded the highest amount of crude extract. Phytochemical analysis revealed a variety of bioactive compounds, with the methanol extract showing a notable presence of polyphenols. The total phenolic content was measured at 1.25 ± 0.6 mg gallic acid equivalence (GAE)/g of extract. The antioxidant activity, assessed through the phosphomolybdenum method, demonstrated significant free radical scavenging capabilities with an IC50 (half maximal inhibitory concentration) value of 68.23 ± 3.5 µg/mL. FT-IR spectroscopy confirmed the presence of functional groups characteristic of polyphenols and other bioactive compounds. Conclusion The study highlights the significant potential of S. wightii as a source of bioactive compounds with substantial antioxidant properties. These findings emphasize the importance of marine algae in the development of pharmaceutical and nutraceutical products, showcasing S. wightii's promising role in health-related applications.