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Cyclization of aminoacetaldehyde dimethyl acetal with α-oxodithioesters in acidic media: an easy way to access 2-acylthiazoles
No full textCyclization of aminoacetaldehyde dimethyl acetal with α-oxodithioesters in acidic media: an easy way to access 2-acylthiazole
Structural analysis and computational studies of cyclopropane derivative as an anti- Alzheimer's agent: Investigation of interactions by X-ray crystallography, DFT, molecular docking, and ADMET approaches
No full textA novel 2-benzoyl-1´-methyl-3-phenylspiro(cyclopropane-1´,3-indolin)-2´-one compound (Spiro compound) was synthesized with good yield of 88% via cyclization reaction using sulphur yields. Their efficacy against sodium-dependent serotonin transporter (SERT or 5-HTT) protein that controls mood, impulsivity, and violence depend on serotonin was evaluated using in silico methods. Spectroscopic methods such as LCMS, NMR, and FTIR were used to characterize the structures of the synthesized Spiro molecule. The ab-initio analyses were carried out encompassing quantum chemical computations, molecular docking, and ADMET profiling. The single crystal X-ray structure of the Spiro compound was successfully obtained, according to which the Spiro compound crystallizes in the monoclinic crystal system with P21/c space group. Further the crystal structure exhibited intra and inter molecular interactions forming various types of self-motifs and supra molecular synthons. These interactions were further visualized and quantified using Hirshfeld surface analysis and 2D finger print plots. The Spiro compound structure was optimized using density functional theory calculations at B3LYP/6-311++g(d,p) level basis set, which showed a very good correlation between the DFT and XRD structures with an RMSD value of 0.465 Å. In addition, the synthesized compound's HOMO (π donor) and LUMO (π acceptor), MEP surface, electronic properties, quantum chemical reactivity showed a promising reactivity profile, according to DFT studies. Both local and global reactivity descriptors, such as chemical potential, electronegativity, hardness, softness, and electrophilicity index, determined using the DFT. This difference emphasizes how various molecular constituents work in tandem to promote chemical reaction. Further, the docking analysis between SERT protein and Spiro compound showed docking score of -8.5 kcal/mol, indicating favourable binding affinity. The docking results were compared with that of the standard medication drug, Rivastigmine, with the binding score of -6.2 kcal/mol, indicating the Spiro compound as could be a lead anti-Alzimeric drug. According to Lipinski's, Ghose, Veber, and Egan rules, the Spiro compound falls within acceptable safety profiles. Here, we explain how in silico methods will speed up the drug development process by improving our capacity to forecast and model the most pertinent pharmacokinetic, metabolic, and toxicological endpoints. © 2025 Elsevier B.V
Bignonia magnifica: a comprehensive exploration of its morphology, phytochemistry, pharmacology and therapeutic potential
No full textBignonia magnifica is a flowering ornamental plant belonging to the Bignoniaceae family with around 110 genera and 650 species. This species is commonly known as Glow vine, purple funnel vine, and purple bignonia. This climber plant is native to Colombia, Ecuador, Panama, and Venezuela (South America). This species is grown in tropical and subtropical regions worldwide. The flowers of this plant are well known for their blooms and potential medicinal properties. This review article offers a comprehensive explanation of B. magnifica, including its botanical characteristics, phytochemical composition, pharmacological properties, and therapeutic potential. Relevant data were obtained through systematic electronic literature searches from various scientific databases, including Google Scholar, Web of Science, Scopus, Pubmed, and botanical books of herbal medicines. The phytochemical constituents isolated from this plant, such as ellagic acid, aucubin compounds, flavanols, proanthocyanidins, iridoids, triterpenoids or steroids, syringyl radicals, and polyphenolase activity, were the most prevalent among the B. magnifica. Its pharmacological activity was not yet to be described previously; as a result, plants from the genus Bignonia L. were chosen due to their comparable morphological traits and biochemical activity. The extracts and bioactive compounds from the Bignonia species have been evaluated for their potencies in antioxidant, anti-inflammatory, antimicrobial, analgesic, anticancerous, insecticidal, immunomodulatory, and toxicological studies. Bignonia species have been traditionally used to treat snake bite, skin disorders, cancer, gastrointestinal disorders, respiratory tract disorders, hepatic disorders, epilepsy, cholera, pain, urinary problems, malaria, heart problems, and sexually transmitted diseases. Furthermore, molecular studies have elucidated its plastome structure, gene content, and evolutionary relationships, providing insights into its genetic diversity and adaptive traits. Based on the present review, B. magnifica can be further explored for its phytochemical constituents, pharmacological properties, and mechanism of action for developing new drugs. © The Author(s) under exclusive licence to Society for Plant Research 2024
India-Russia Relations: Shared Visions and Strategic Concerns of Past, Present, and Future
No full textThe India-Russia relationship, established in 1947, has evolved into a robust strategic partnership encompassing defense, energy, technology, trade, and diplomacy. Despite challenges such as the Cold War and the collapse of the Soviet Union, the bilateral ties between the two nations have remained resilient. This paper explores the historical milestones and evolving dynamics of their cooperation, with a focus on shared global security concerns, multilateral diplomacy, and mutual goals for regional stability, particularly in Central Asia and the Indo-Pacific. The analysis also delves into the challenges and opportunities arising from shifting global power dynamics, technological advancements, and economic collaboration. By examining the enduring strategic concerns of the past, present, and future, the paper underscores the continued significance of India-Russia relations in shaping the international order and their role in future global governanc
Tropical fruit-derived Lactiplantibacillus as potential probiotic and antifungal agents against Fusarium oxysporum
No full textFifty-five lactic acid bacteria (LAB) were isolated from seven selected tropical fruits, with Solanum nigrum exhibiting the highest LAB prevalence and Couroupita guianenis and Musa fruits showing the lowest counts. Two strains isolated from Ficus racemosa demonstrated significant antifungal activity against Fusarium oxysporum. 16S rDNA sequencing identified these strains as Lactiplantibacillus plantarum MYSVCF3 and Lpb. argentoratensis MYSVCF5. The isolates displayed adaptability to a broad range of environmental conditions, including temperatures of 10-45 degrees C, pH 2-6, and salt up to 7%. The strains tolerated simulated gastrointestinal conditions of acid (pH-2), phenol (0.6%), and bile (0.3%) suggesting potential probiotic attributes. Lpb. argentoratensis MYSVCF5 inhibited F. oxysporum, two ESKAPE group bacteria (P. aeruginosa, S. aureus) plus S. paratyphi and E. coli. The cell-free supernatant (CFS) of Lpb. argentoratensis MYSVCF5 reduced the growth of fungal biomass by 94% and completely inhibited conidial germination, retaining activity even after extended cold storage. LC-MS/MS analysis identified organic acids in the CFS, with citric acid as the most abundant at 34.9 (+/- 0.3) mu g/mL, followed by lactic (8.3 mu g/mL) and malic acids (5.2 mu g/mL). This study isolated a novel LAB, a potential candidate having probiotics and antifungal properties for application in food and agriculture
Structural analysis and computational studies of cyclopropane derivative as an anti- Alzheimer’s agent: Investigation of interactions by X-ray crystallography, DFT, molecular docking, and ADMET approaches
No full textA novel 2-benzoyl-1"-methyl-3-phenylspiro(cyclopropane-1",3-indolin)-2"-one compound (Spiro compound) was synthesized with good yield of 88% via cyclization reaction using sulphur yields. Their efficacy against sodium-dependent serotonin transporter (SERT or 5-HTT) protein that controls mood, impulsivity, and violence depend on serotonin was evaluated using in silico methods. Spectroscopic methods such as LCMS, NMR, and FTIR were used to characterize the structures of the synthesized Spiro molecule. The ab-initio analyses were carried out encompassing quantum chemical computations, molecular docking, and ADMET profiling. The single crystal Xray structure of the Spiro compound was successfully obtained, according to which the Spiro compound crystallizes in the monoclinic crystal system with P21/c space group. Further the crystal structure exhibited intra and inter molecular interactions forming various types of self-motifs and supra molecular synthons. These interactions were further visualized and quantified using Hirshfeld surface analysis and 2D finger print plots. The Spiro compound structure was optimized using density functional theory calculations at B3LYP/6-311++g(d,p) level basis set, which showed a very good correlation between the DFT and XRD structures with an RMSD value of 0.465 & Aring;. In addition, the synthesized compound's HOMO (pi donor) and LUMO (pi acceptor), MEP surface, electronic properties, quantum chemical reactivity showed a promising reactivity profile, according to DFT studies. Both local and global reactivity descriptors, such as chemical potential, electronegativity, hardness, softness, and electrophilicity index, determined using the DFT. This difference emphasizes how various molecular constituents work in tandem to promote chemical reaction. Further, the docking analysis between SERT protein and Spiro compound showed docking score of-8.5 kcal/mol, indicating favourable binding affinity. The docking results were compared with that of the standard medication drug, Rivastigmine, with the binding score of-6.2 kcal/mol, indicating the Spiro compound as could be a lead anti-Alzimeric drug. According to Lipinski's, Ghose, Veber, and Egan rules, the Spiro compound falls within acceptable safety profiles. Here, we explain how in silico methods will speed up the drug development process by improving our capacity to forecast and model the most pertinent pharmacokinetic, metabolic, and toxicological endpoints
Biocontrol of Fusarium spp. and plant growth promoting efficacy of Bacillus velezensis strain SS_BR06 isolated from eggplant( Solanum melongena L.)
No full textThe present study aimed to identify potential endophytic bacteria that can promote the growth of eggplant (Solanum melongena) and have antagonistic activities against the phytopathogen that causes wilt disease. In this study, 53 endophytic bacteria were isolated from eggplant and screened against Fusarium spp. isolated from wilt- affected areas. The pathogenicity of F. oxysporum was confirmed and was inhibited by two bacterial strains, SS_BR06 and SS_BR09. However, a potent bacterial strain, SS_BR06, with various plant growth-promoting (PGP) traits and better inhibition against Fusarium oxysporum was selected. Selected strain SS_BR06 was identified using 16S rDNA homologies as Bacillus velezensis. The strain exhibited PGP traits such as phosphate solubilization (61.26 mu g ml-1), nitrogen fixation, production of IAA (12.8 mu g ml-1), ammonia, ACC deaminase, siderophore, and hydrolytic enzymes. In addition, strain SS_BR06 enhanced the seedling growth parameters, such as the fresh and dry weight, length of the root and shoot, and the photosynthetic pigments (p <= 0.05). Fluorescent microscopy showed bacterial colonization in inoculated seedling roots. Surfactin and iturin lipopeptides were found by LC- MS and PCR. Live-dead staining and scanning electron microscopy (SEM) showed cell death and deformation in F. oxysporum mycelia treated with lipopeptide extract and bacterial suspension. Finally, reduction in severity of the disease and upregulation of defense-related enzyme production, such as SOD, POD, PPO, and PAL after bacterial treatment, confirmed the biocontrol potential and induction of systemic resistance. In conclusion, the present investigation reveals the potential of strain SS_BR06 in PGP of eggplant and environmentally friendly suppression of F. oxysporum
Targeting fungal biofilms: design, synthesis, biological and in silico studies of novel N-(5-undecyl-1,3,4-oxadiazol-2-yl)benzamide derivatives against Candida albicans
No full textThe inhibition of fungal biofilm formation has garnered significant attention as a promising therapeutic strategy against fungal infections. In this study, a series of N-(5-undecyl-1,3,4-oxadiazol-2-yl)benzamide derivatives 5(a–o) were synthesized as novel biofilm inhibitors targeting Candida albicans, utilizing the well-known biological activities linked with the oxadiazole nucleus. The in vitro antifungal activity of all derivatives was evaluated using the broth microdilution method, with fluconazole serving as the reference drug. Notably, compound 5e exhibited potent activity, with a minimum inhibitory concentration (MIC) of 7 μg/mL and a minimum fungicidal concentration (MFC) of 32 μg/mL, outperforming the standard drug (MIC: 8 μg/mL; MFC: 64 μg/mL). Biofilm and hyphal filament inhibition assays further revealed that compound5eachieved 86.29 %inhibition of biofilm formation and72.30 %inhibition of fungal filamentation. Additionally, RT-PCR analysis demonstrated that treatment with compound5esignificantly downregulated the expression of key biofilm genes, including ALS1, ALS3, and HWP1. Scanning electron microscopy (SEM) of C. albicans treated with5e confirmed substantial inhibition of biofilm formation compared to both untreated controls and the fluconazole-treated group. Screening of compound5efor blood compatibility by hemolytic assay revealed4.83 %cell lysis at 1125 μg/mL, and cytotoxicity assay on human HEK293 cell line demonstrated that compound 5e was non-toxic to normal cells at the tested concentrations. Further more, molecular docking studies to investigate the potential binding interactions of the lead compound, along with ADMET analysis, were performed to assess pharmacokinetic and bioavailability profiles. The enhanced bioactivity of compound 5eis associated with the presence of an ortho-substituted hydroxy group, a 1,3,4-oxadiazole core, and a long hydrophobic alkyl chain, which collectively improve target binding, membrane interaction, and antifungal effectiveness. These findings suggest that compound5eis a promising candidate for the development of next-generation antifungal agents to combat drug-resistant Candida albicans infections. © 2025 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies
Geospatial Identification of Human–Wildlife Conflict Hotspots in the Southern Western Ghats
No full textIt is crucial to understand the spatio-temporal dynamics of human–wildlife conflict (HWC) due to its serious consequences. This study analysed 34,596 unprecedented, geotagged HWC data points from the Southern Western Ghats of Karnataka, collected from 2019 to 2023. The data were categorized into human–elephant conflicts (HEC), human–carnivore conflicts (HCC), and other types. To identify the factors influencing these conflicts, we integrated various geospatial layers, including land use land cover (LULC), tree loss data, digital elevation model (DEM), road network, and settlements. We employed a range of geoprocessing and visualization tools such as spatial grid analysis, clustering, kernel density estimation, optimized hotspots, and spatial interpolation using kriging. Elephants, tigers, leopards, wild boars, and gaurs contributed to 99.6% of incidences, with HEC accounting for 92.1% of incidents and 87.4% of the total compensation. Key impacting factors included a loss of 5741 hectares of tree cover over the past two decades (at a rate of 261 ha/year), road network (53%), elevation between 1000–1500 m (86%), and settlements. Elephants were responsible for all types of damages across all proximities. The spatially explicit HWC field data demonstrated significant advantages over the conventional approaches. The generated HWC clusters and hotspots provide valuable insights for effective HWC management practices. These hotspots are crucial for strategic planning and can be effectively applied to other similar landscapes globally. © Indian Society of Remote Sensing 2025
Decoding the role of novel long noncoding RNAs lnc-SLC6A12-1:3 and lnc-SLC6A12-7:5 in regulating the expression of GAD1 and SLC6A12 in cholangiocarcinoma
No full textCholangiocarcinoma (CCA) is an aggressive bile duct malignancy with a poor prognosis and limited treatment options. Recent studies highlight the role of metabolic and signalling pathways in tumour progression and resistance, including neurotransmitter-related pathways like gamma-aminobutyric acid (GABA). Key GABA-associated genes, such as Solute Carrier Family 6 Member 12 (SLC6A12), a GABA transporter and Glutamate Decarboxylase 1 (GAD1) involved in GABA synthesis, are implicated in cancer but remain poorly understood in CCA. This study aims to identify novel long non-coding RNAs (lncRNAs) specifically associated with cholangiocarcinoma (CCA) and to explore their potential mechanisms of action. By integrating transcriptomic data and interaction prediction tools, we focus on lncRNAs that are linked to key differentially expressed metabolic genes, thereby uncovering their possible roles in the metabolic reprogramming of CCA. Using RNA-Seq data from the Sequence Read Archive (SRA), differential expression analysis identified 84 differentially expressed metabolic genes (DEMGs) associated with metabolic pathways. Gene ontology and pathway analyses using DAVID and Reactome database revealed pathway enrichment due to DEGs, while protein interaction using STRING, functionally connected SLC6A12/BGT1 and GAD1/GAD67. Two novel downregulated long non-coding RNAs (lncRNAs), lnc-SLC6A12–1:3 and lnc-SLC6A12–7:5, were identified based on expression correlations and genomic proximity to SLC6A12 and GAD1 genes. Interaction predictions using IntaRNA and lncTAR tools suggested lncRNA-mRNA interactions between the lncRNAs and mRNAs (SLC6A12 and GAD1). Transcription factor (TF) enrichment analysis using the CiiiDER tool and RNA-protein interaction predictions with the catRAPID tool revealed lnc-SLC6A12–1:3 functions as a regulatory scaffold, influencing the transcription of SLC6A12 and GAD1 by recruiting TFs such as IRF1, THAP1, FOSL1, and NR4A1. Whereas lnc-SLC6A12–7:5 did not show strong binding to TFs. In Ideal conditions, lnc-SLC6A12–1:3 enhances SLC6A12 expression by promoting IRF1 and FOSL1 activity but antagonises THAP1 and NR4A1, leading to the checked expression of GAD1. These interactions highlight a complex regulatory network where lnc-SLC6A12–1:3 and lnc-SLC6A12–7:5 differentially modulate transcription factor activity, balancing the expression of these key genes in CCA. For the first time, this in silico study reveals that two novel long non-coding RNAs, lnc-SLC6A12–1:3 and lnc-SLC6A12–7:5, regulate the expression of SLC6A12 and GAD1 through cis and trans binding interactions, respectively. Based on these interactions, we hypothesise that these lncRNAs may contribute to the modulation of the GABAergic pathway, which plays a crucial role in fulfilling the high energy demands of cholangiocarcinoma cells. Further experimental validation and investigation into the regulation of SLC6A12 and GAD1 are required to gain deeper insights into CCA pathogenesis and to identify potential therapeutic targets. © 2025 Elsevier Lt