Biocatalysis and agricultural biotechnology最新文献

{"title":"Comparative evaluation of pyrene degrading potential of three gram-negative bacterial strains: Acinetobacter baumannii BJ5, Acinetobacter pitti NFL, and Enterobacter cloacae BT","authors":"Bineypreet Kaur ,&nbsp;Shailendra Kumar Arya ,&nbsp;Jaspreet Kaur ,&nbsp;Bulbul Gupta ,&nbsp;Satwant Kaur Shahi","doi":"10.1016/j.bcab.2025.103564","DOIUrl":"10.1016/j.bcab.2025.103564","url":null,"abstract":"<div><div>In recent years, the presence of Polycyclic Aromatic Hydrocarbons (PAHs), such as pyrene, exhibiting toxic behaviour towards microbes, flora, fauna, and humans, has escalated significantly. Notably, this research has exploited the remarkable capabilities of <em>Acinetobacter baumannii</em> BJ5, <em>Acinetobacter pitti</em> NFL, and <em>Enterobacter cloacae</em> BT to investigate the dynamics of pyrene mineralization, at substantially high-concentration over a range of 600–1000 mg/L concentration. Investigating biochemical pathways in biodegradation is crucial for understanding the intricate mechanisms underlying the growth, degradation, and environmental adaptation of the microorganisms. In the present study, metabolites generated during pyrene mineralization in <em>E. cloacae</em> BT were identified implicating phthalic acid pathway mediated biodegradation. The decomposition of pyrene by <em>E. cloacae</em> BT succeeded via initial ring oxidation and subsequent dehydrogenation to yield phthalic acid and pyrocatechol as the key intermediates. This research enhances our knowledge of pyrene degradation mechanisms in gram-negative bacteria, paving the way for proactive strategies to improve its removal from the contaminated environments.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103564"},"PeriodicalIF":3.4,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705810","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thymol rich essential oil from Assam ecotype of Ocimum gratissimum as a biocontrol agent for sheath blight disease of rice","authors":"Alinaj Yasin ,&nbsp;Bhaskar Dowarah ,&nbsp;Rosie Brahma ,&nbsp;Rijubanki Challam ,&nbsp;Chayanika Bora ,&nbsp;Pragya Permita Acharyya ,&nbsp;Olympica Das ,&nbsp;Amit Kumar Das ,&nbsp;Manoj Kumar Deka ,&nbsp;Anurag Kashyap","doi":"10.1016/j.bcab.2025.103563","DOIUrl":"10.1016/j.bcab.2025.103563","url":null,"abstract":"<div><div>Preventing crop losses caused by harmful plant pathogens through eco-friendly ways is paramount for food security and environmental sustainability. Envisioning this, the current study evaluates the biocontrol potential of essential oil extracted from <em>Ocimum gratissimum</em> from an Assam ecotype and its primary component, thymol, against <em>Rhizoctonia solani</em>, the pathogen causing sheath blight disease in rice. GC-MS analysis identified thymol as the dominant compound in the essential oil, contributing significantly to its antifungal activity. Both <em>O. gratissimum</em> essential oil and thymol showed strong <em>in-vitro</em> inhibition of <em>R. solani</em>, with complete growth inhibition at 1000 ppm, while thymol exhibited superior efficacy. Both agents also effectively inactivated sclerotia, a key survival mechanism of the pathogen. <em>In-planta</em> assays demonstrated a significant reduction in lesion size with <em>O. gratissimum</em> essential oil and thymol treatments, outperforming the chemical fungicide propiconazole. Thymol was particularly effective in reducing disease severity, making it a promising eco-friendly alternative. The unique phytochemical profile of the Assam ecotype of <em>O. gratissimum</em> further underscores its potential for sustainable disease management. These results underscore the potential of <em>O</em>. <em>gratissimum</em> essential oil and thymol as eco-friendly alternatives to synthetic fungicides. By reducing reliance on chemical inputs, their application can mitigate risks associated with fungicide resistance and environmental contamination while promoting sustainable disease management strategies.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103563"},"PeriodicalIF":3.4,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705809","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effect of green synthesized ZnO nanoparticles for growth promotion in Pennisetum glaucum (L.) R. Br. validated through physio-biochemical and molecular analysis","authors":"Madhavi Shivhare,&nbsp;Sanchi Singh,&nbsp;Richa Omer,&nbsp;Jyoti Mathur","doi":"10.1016/j.bcab.2025.103562","DOIUrl":"10.1016/j.bcab.2025.103562","url":null,"abstract":"<div><div>Zinc is essential for plant metabolism and physiological function. Zinc activates a variety of plant enzyme functions includes protein synthesis, auxin production &amp; regulation, cellular membrane integrity preservation, glucose metabolism, and pollen formation. In this study, zinc oxide nanoparticles (ZnO NPs) at varying concentrations (0, 50, 100, 150, 200, and 500 mg kg⁻¹) were used to observe the effects on <em>Pennisetum glaucum</em> over a 30-day period. The crop plant <em>P. glaucum</em> has been taken as an experimental plant due to its significant place in the food industry. Nanoparticles are green synthesized from <em>Azadirachta indica</em> and investigated using Ultraviolet–visible spectroscopy (UV–VIS), Fourier-transform infrared spectroscopy (FTIR), Scanning electron microscope (SEM), Dynamic light scattering (DLS), and Zeta potential. The synthesized particles had an optimum size of 76.8 nm. Upon treatment of ZnO nanoparticles alpha-amylase, shoot and root length, biomass and photosynthetic pigments of plants increased slightly at 100 mg kg⁻¹ and 150 mg kg⁻¹.The total chlorophyll content of 150 mg kg⁻¹ ZnO NPs treated plants to that of control is around 45.33 % increased after 10 days and 47.75 % increased after 30 days. Upon ZnO NPs treatment, plants also showed a significant increase in antioxidant activity in <em>P. glaucum</em> at 100 mg kg⁻¹ and 150 mg kg⁻¹, whereas, the decline in the percentage at 200 and 500 mg kg⁻¹. Zinc oxide nanoparticles treatment indicated that at higher concentrations, nanoparticles are showing negative effects on free radical scavenging activity. At concentrations of 100 mg kg⁻¹ and 150 mg kg⁻¹ treatment, showed the best free radical scavenging activity and quenched DPPH free radicals by 31.39 % and 42.61 % after 10 days, 48 % and 55.65 % after 20 days and 54.69 % and 55.78 % after 30 days respectively. At the molecular level the expression of Transcription Factors (TF) genes; <em>ERF2</em> and <em>ERF</em>3 was higher, their activity increased by 7 and 5 folds respectively. The results indicate that 100 mg kg⁻¹ and 150 mg kg⁻¹ application of zinc oxide nanoparticle on pearl millet can enhance crop productivity and at the same time being less harmful for the environment. This study highlights how nanotechnology can be implemented effectively in agriculture at an optimum concentration.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103562"},"PeriodicalIF":3.4,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697116","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Green synthesis, bio-evaluation, and in silico study of dibenzalacetone: A curcumin analog for the medicinal treatment of inflammatory diseases","authors":"Aulia Abyyu ,&nbsp;Rijal Baihaki Kusuma ,&nbsp;Anindya Khairunnisa ,&nbsp;Annas Tasya Sarifah Maulia ,&nbsp;Johan Clay Tomasoa ,&nbsp;Dwi Hadi Setya Palupi ,&nbsp;Novi Elisa ,&nbsp;Bayu Tri Murti ,&nbsp;Athika Darumas Putri","doi":"10.1016/j.bcab.2025.103561","DOIUrl":"10.1016/j.bcab.2025.103561","url":null,"abstract":"<div><div>Atherosclerosis is a major global health issue linked to cardiovascular disease with rising incidence and mortality rates. Chronic inflammation in arterial walls is a significant contributor to atherosclerosis, necessitating effective anti-inflammatory treatments. Dibenzalacetone (DBA) is well-known as one of the curcumin derivatives with potential activity for chronic inflammatory treatment. This study explored the synthesis of anti-inflammatory activity of DBA using ultrasound-assisted method, achieving a high yield of 85.70 ± 2.20 %. Characterizations involved thin layer chromatography (Rf = 0.88), melting point determination (108–113 °C), infrared (IR) spectroscopy, and gas chromatography-mass spectrometry (GC-MS) confirming the DBA production. <em>In vivo</em> anti-inflammatory tests on carrageenan-induced rat paw edema showed that 6.3 mg/kg dose of DBA significantly reduced edema volume and paw thickness (<em>p</em> &lt; 0.01), outperforming higher doses. Furthermore, <em>in silico</em> studies showed potential energy binding and interactions toward ERK-1 protein binding site, indicating greater inhibition of the protein activation rather than the diclofenac sodium as a comparative model. Overall results indicate that DBA has a strong potential anti-inflammatory agent, meriting further investigation for therapeutic applications in atherosclerosis.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103561"},"PeriodicalIF":3.4,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143680045","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Protease inhibitor from Streptomyces pulveraceus strain VITSSAB as a potential therapeutic agent against BACE1 in Alzheimer's disease: A molecular docking and dynamics simulations study","authors":"Shatakshi Mishra ,&nbsp;B. Stany ,&nbsp;Aparana Kumari ,&nbsp;K.V. Bhaskara Rao","doi":"10.1016/j.bcab.2025.103559","DOIUrl":"10.1016/j.bcab.2025.103559","url":null,"abstract":"<div><div>Alzheimer's disease (AD) is a leading neurodegenerative disorder causing memory decline and loss of independence. BACE1 catalyzes amyloid precursor protein (APP) cleavage, forming amyloid-beta plaques. Inhibiting BACE1 is a key strategy to prevent plaque accumulation and develop AD therapies.</div><div>This study investigates high-altitude terrestrial-pigmented actinomycetes as a potential source of therapeutic compounds targeting BACE1 protease. <em>Streptomyces pulveraceus</em> VITSSAB was identified as a strong inhibitor of aspartic proteases, specifically pepsin, exhibiting a protease inhibitory activity of 66.3 ± 0.938 %. Analytical techniques, including UPLC, GC-MS, and FTIR, identified N-(Trifluoroacetyl)-N,O,O′,O″-tetrakis(trimethylsilyl)norepinephrine as the key compound responsible for the observed protease inhibition. Drug-likeness properties of N-(Trifluoroacetyl)-N,O,O′,O″-tetrakis(trimethylsilyl)norepinephrine showed favorable pharmacokinetic characteristics, reinforcing its potential as a therapeutic agent. Molecular docking studies demonstrated a strong binding affinity of −7.24 kcal/mol between this compound and BACE1 protease, indicating its efficacy in targeting the enzyme. Molecular dynamics simulations further confirmed the stability of the compound-BACE1 complex. Considering its promising characteristics, N-(Trifluoroacetyl)-N,O,O′,O″-tetrakis(trimethylsilyl)norepinephrine presents itself as a strong candidate for further development as a potential therapeutic agent targeting AD, specifically as a BACE1 inhibitor.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103559"},"PeriodicalIF":3.4,"publicationDate":"2025-03-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642802","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Zooplankton biomass as a promising new agent for biomedical applications","authors":"Hamdy A. Abo-Taleb ,&nbsp;Abdelrahman M. Khattab ,&nbsp;Mansour A.E. Bashar ,&nbsp;Ahmed B.M. Mehany ,&nbsp;Amer M. Abdelaziz ,&nbsp;Mohammed Abu-Elghait ,&nbsp;Mohammed M.M. El-feky","doi":"10.1016/j.bcab.2025.103560","DOIUrl":"10.1016/j.bcab.2025.103560","url":null,"abstract":"<div><div>Zooplankton biomasses are essential nutritional sources for early-stage aquatic organisms due to their high-value nutrient profiles. Recent studies highlight the potential of zooplankton mixtures and <em>Artemia franciscana</em> (Leach, 1819) biomasses as protein-rich alternatives for fish diets. The current study analyzed these biomasses for chemical composition, vitamin content, and antioxidant properties. For the first time, a zooplankton mixture was evaluated for its antimicrobial, anti-biofilm, and anticancer activities against various pathogenic microorganisms and cancer cell lines. Antimicrobial assays demonstrated that both the zooplankton mixture and <em>A. franciscana</em> biomass exhibited inhibitory effects against <em>Staphylococcus aureus</em> ATCC 6538, <em>Pseudomonas aeruginosa</em> ATCC 27853, and <em>Alternaria solani</em> RCMB 009 003, as observed through agar well diffusion. Anti-biofilm testing showed that the biomass of the zooplankton mixture effectively inhibited biofilm formation by <em>P. aeruginosa</em> ATCC 27853 and <em>S. aureus</em> ATCC 6538. Additionally, anticancer activity was assessed against three cancer cell lines: breast (MCF-7), liver (HepG-2), and colon (HCT-116). The zooplankton mixture and <em>A. franciscana</em> biomass displayed cytotoxicity across all cell lines, with IC50 values for HepG-2 at 23.47 μg mL⁻¹ and 14.48 μg mL⁻¹, respectively; for HCT-116 at 19.46 μg mL⁻¹ and 13.05 μg mL⁻¹, respectively; and for MCF-7 at 26.51 μg mL⁻¹ and 16.81 μg mL⁻¹, respectively. These findings suggest that both biomasses are promising candidates in medical applications, with potential antimicrobial and anticancer effects.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103560"},"PeriodicalIF":3.4,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Comprehensive profiling and therapeutic potential of Nypa fruticans leaves: Unveiling analgesic and anti-inflammatory properties via in vivo and in silico approaches","authors":"Farhana Islam ,&nbsp;Fariya Islam Rodru ,&nbsp;Jannatul Ferdous ,&nbsp;Shopnil Akash ,&nbsp;Md Rashidur Rahman ,&nbsp;Md Nurul Islam ,&nbsp;Md Shahedur Rahman ,&nbsp;Bidduth Kumar Sarkar","doi":"10.1016/j.bcab.2025.103558","DOIUrl":"10.1016/j.bcab.2025.103558","url":null,"abstract":"<div><div>Traditionally, <em>Nypa fruticans</em> has been widely used as an herbal remedy, inspiring research into new drug development. This research aimed to explore the phytochemicals of the ethanol extract of <em>Nypa. fruticans</em> leaves (ENFL) to identify potential compounds for treating pain and inflammation. Several methods were employed to assess the i<em>n-vitro</em> antioxidant activity. The anti-inflammatory effects were calculated utilizing a formalin-induced inflammation model. Additionally, <em>in-vivo</em> analgesic activity was evaluated following an acetic acid-induced writhing test, hot plate test, and tail immersion test. Metabolites of ENFL identified via GC-MS were then subjected to computational analysis against the cyclooxygenase-2 enzyme to explore potential lead compounds. Twelve compounds were identified, with Phenol, 2,6-dimethoxy- and Epicholestanol being the most prominent. ENFL exhibited significant antioxidant activity in both the DPPH scavenging assay (IC₅₀: 19.6679 μg/mL) and the reducing power assay (RC₅₀: 0.5925 mg/mL). The <em>in-vivo</em> anti-inflammatory assay showed the highest (42.51 % and 54.33 %) suppression of edema at the fourth hour at 200 and 400 mg/kg body weight of ENFL, respectively, while indomethacin exhibited 59.48 % inhibition. Moreover, all <em>in-vivo</em> analgesics tests demonstrated a significant dose dependent effect of ENFL at the experimental doses. <em>In-silico</em> studies screened Phenol, 2,6-dimethoxy- (CID-7041), as the most active compound, exhibiting stronger binding affinities to the cyclooxygenase-2 than other compounds. Additionally, ADME/T analysis indicated that the compound exhibited favorable pharmacokinetic properties and toxicity profiles. The current <em>in-vitro</em>, in<em>-vivo,</em> and <em>in-silico</em> investigations revealed analgesics and anti-inflammatory properties of <em>Nypa fruticans</em> leaves, supporting its potential as a natural drug for treating pain and inflammation.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103558"},"PeriodicalIF":3.4,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Process optimization and bioflocculative insights of glycoprotein bioflocculant produced by marine bacterium Bacillus oceanisediminis LBB1","authors":"Tijo Cherian,&nbsp;Shibin Eranhottu,&nbsp;R. Mohanraju","doi":"10.1016/j.bcab.2025.103555","DOIUrl":"10.1016/j.bcab.2025.103555","url":null,"abstract":"<div><div>A type of environmentally benign and biodegradable biopolymers made by different microorganisms, bioflocculants have drawn more attention as viable substitutes for traditional chemical flocculants in the treatment of wastewater and the removal of pollutants. However, a number of obstacles prevent bioflocculants from being scaled up industrially, such as expensive substrate prices, limited manufacturing yields, and complex purifying procedures. A careful consideration must be given to the potential of microbiological contamination and the resulting health consequences linked to the use of bioflocculants. In present study, the bio-flocculative activity of <em>Bacillus oceanisediminis</em> LBB1 isolated from the gut of a finfish <em>Lutjanus biguttanus</em>, has been documented for the first time-the glycoproteinaceous bioflocculant BOB1 found to be an excellent bioflocculant with 80 % flocculating activity. The process standardization and optimization elucidated the most feasible and favourable reaction conditions ascertaining the synthesis and reaction kinetics of the bioflocculant BOB1 against kaolin clay suspension. The pattern of thermal stability of BOB1 was found to be fairly steady and stable with the maximal value reaching 94.6 % ± 1.0 % at 30 °C. The presence of various functional groups was analysed by FT-IR whereas the SEM micrographs exhibited the compact nature and fine and scattered particles of BOB-1. Hence, the creation of multipurpose flocculants based on MBF and its cooperative use with other treatment technologies are recognized as new developments for improved resource recovery and wastewater treatment.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103555"},"PeriodicalIF":3.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143628643","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of natural compounds as inhibitors of Clumping Factor A in Staphylococcus aureus to combat bovine mastitis: An in-Silico approach","authors":"Y.S. Mamatha ,&nbsp;Sneha Murmu ,&nbsp;Dwijesh Chandra Mishra ,&nbsp;Mahender Kumar Singh ,&nbsp;Sunil Kumar ,&nbsp;Anu Sharma ,&nbsp;Sudhir Srivastava ,&nbsp;Krishna Kumar Chaturvedi ,&nbsp;Monika Singh ,&nbsp;Ulavappa Basavanneppa Angadi ,&nbsp;Girish Kumar Jha ,&nbsp;Shesh N. Rai","doi":"10.1016/j.bcab.2025.103556","DOIUrl":"10.1016/j.bcab.2025.103556","url":null,"abstract":"<div><div>Bovine mastitis is a significant and economically impactful disease affecting dairy cattle globally, leading to decreased milk production, higher treatment costs, compromised genetic potential, animal mortality, and substantial economic losses. Mastitis is a major bovine disease caused by various organisms, with <em>Staphylococcus aureus</em> being one of the most virulent and prevalent pathogens responsible for bovine mastitis. The overuse of antibiotics has led to antimicrobial resistance and potential adverse effects on human health, necessitating the exploration of novel antibacterial therapeutics. This study employed computational methodologies, including structure-based virtual screening, molecular docking, ADMET prediction, and molecular dynamics (MD) simulations, to identify potential ClfA inhibitors of <em>Staphylococcus aureus</em>. A library of fifty-two natural compounds was screened, all exhibiting promising binding affinities (≤−8.0 kcal/mol). The top ten compounds underwent ADMET predictions, with seven satisfying Lipinski's rule of five and displaying pharmacokinetic properties. Further analysis using MD simulations was conducted on three compounds - Diaporthalasin, Oridonin, and Salvianolic acid A. Notably, Oridonin and Salvianolic acid exhibited strong stability in MD simulations, with RMSD values below 2.5 Å and consistent hydrogen bonding interactions with ClfA. Additionally, binding free energy calculations using MM-PBSA/MM-GBSA confirmed favorable interactions, with Oridonin exhibiting binding free energy of −30.4 kcal/mol and Salvianolic acid A at −28.7 kcal/mol. These findings suggest that Oridonin and Salvianolic Acid A can be considered for preclinical trials as potential candidates for veterinary drugs targeting mastitis caused by <em>S. aureus</em>.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103556"},"PeriodicalIF":3.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143636287","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optimization of ultrasonic-assisted extraction (UAE) for phenolics and antioxidant activity from cocoa (Theobroma cacao) leaves and phytochemical profiling using GC-MS and LC-HRMS","authors":"Yusuf Andriana ,&nbsp;Muhammad Fatih Abdurrahman ,&nbsp;Pepita Haryanti ,&nbsp;Ratih Pangestuti ,&nbsp;Dedy Kurnianto ,&nbsp;Ardiba Rakhmi Sefrienda ,&nbsp;Erni Apriyati ,&nbsp;Jerry Wungkana ,&nbsp;Ashri Indriati ,&nbsp;Christina Litaay","doi":"10.1016/j.bcab.2025.103557","DOIUrl":"10.1016/j.bcab.2025.103557","url":null,"abstract":"<div><div>Cocoa (<em>Theobroma cacao</em>) leaves, often discarded as agricultural by-products, are a valuable source of phenolic compounds with strong antioxidant properties. This study aims to optimize the ultrasound-assisted extraction (UAE) process to maximize the total phenolic content (TPC) and antioxidant activity (AA) of cocoa leaves using response surface methodology (RSM) with a central composite design (CCD). Three variables—ethanol concentration (70–90%), ultrasonic irradiation time (30–60 min), and solvent-to-solid ratio (5–15 mL/g)—were evaluated for their effects on TPC and AA. The RSM quadratic model determined the optimum extraction conditions as 89.34% ethanol, 45.87 min ultrasonic irradiation, and 10.03 mL/g solvent-to-solid ratio, with predicting TPC and AA values of 129.67 mg GAE/g extract and 44.52 %, respectively. Experimental validation yielded TPC of 118.84 ± 0.83 mg GAE/g and antioxidant activity of 42.01 ± 1.14 %, aligning with predictions within a 5% error margin. Furthermore, GC-MS and LC-HRMS analyses identified key phenolics, including (+)-procyanidin B2, (−)-epicatechin, and D-(+)-catechin, alongside other compounds such as squalene. The findings demonstrate that UAE was a highly efficient method for extracting bioactive compounds from cocoa leaves, facilitating the repurposing of agricultural by-products and potentially enhancing the functional value of cocoa leaf-derived products.</div></div>","PeriodicalId":8774,"journal":{"name":"Biocatalysis and agricultural biotechnology","volume":"65 ","pages":"Article 103557"},"PeriodicalIF":3.4,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}