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Biology subjects

Uddin, M. N.

Publications and source records attributed to Uddin, M. N..

16 recordsLinked to original sources

DIRAS3 broadly suppresses signaling from diverse oncogenic KRAS hotspot variants through an inhibitory interface

Despite major advances in KRAS-directed therapies, broadly suppressing oncogenic KRAS signaling across diverse hotspot variants remains an unmet challenge. Here, we identify an endogenous inhibitory mechanism that suppresses signaling across the major oncogenic KRAS hotspot classes while largely sparing basal wild-type KRAS, revealing activation-state-selective inhibition. We demonstrate that the imprinted tumor suppressor DIRAS3 directly engages activated KRAS through a functionally defined inhibitory interface that can be molecularly mimicked to broadly inhibit KRAS-driven signaling. Using genetically controlled RASless reconstitution models, complementary cancer cell validation, structure-function analyses, molecular dynamics-based membrane topology modeling, and ultrastructural imaging, we show that dual lipid modification constrains DIRAS3 membrane topology, enabling an 5-encoded inhibitory interface to engage activated KRAS, disrupt signaling-competent membrane assemblies, and suppress downstream signaling. Structure-function analyses establish this interface as a critical determinant of DIRAS3-mediated KRAS inhibition. A conformationally constrained 5 mimetic recapitulates full-length DIRAS3 activity, broadly suppressing MAPK and PI3K signaling across multiple oncogenic KRAS variants, including Q61 mutants with reduced sensitivity to current tri-complex RAS(ON) inhibitors. Mechanistically, immunoprecipitation shows that the 5 mimetic reduces KRAS association with both RAF1 and p110 similarly across G12 and Q61 mutants, whereas RMC-7977 reduces inhibition of p110 association with Q61 KRAS. The 5 mimetic also disrupts KRAS nanocluster organization and inhibits tumor growth in vivo. These findings identify a targetable inhibitory interface within DIRAS3 and establish mimicry of an endogenous KRAS suppressor as a mechanistically distinct strategy for broad KRAS inhibition.

cancer biology↗

Anatomically Guided Deep Learning Reconstruction of Accelerated Snapshot CEST MRI

Abstract Purpose: To determine whether structural MRI information can improve reconstruction of highly accelerated 3D snapshot chemical exchange saturation transfer (CEST) MRI. Methods: Fully sampled brain CEST data were retrospectively undersampled at acceleration factors (AFs) of 4, 6, 8, 10, and 12. We compared reconstruction without structural information with population-level pretraining using T1-weighted (T1w), T2-weighted (T2w), or combined T1w-T2w images, as well as direct conditioning using a co-registered subject-specific T1w image. Performance was evaluated in two held-out healthy subjects using peak signal-to-noise ratio (PSNR), structural similarity index (SSIM), and mean absolute error (MAE) across frequency offsets. Z-spectrum fidelity and derived magnetization transfer ratio asymmetry (MTRasym) maps were additionally evaluated within three-dimensional gray- and white-matter masks. Results: Subject-specific T1w conditioning consistently achieved the highest PSNR and SSIM and the lowest MAE across AFs, with greater improvements at higher acceleration. It also improved Z-spectrum agreement, particularly in white matter and combined gray- and white-matter regions across most AFs. Improvements in MTRasym were more modest and varied across tissue types and acceleration factors. Conclusion: Incorporating subject-specific structural information can improve reconstruction of highly accelerated snapshot CEST MRI, particularly at higher acceleration factors. However, improvements in reconstructed source images did not consistently translate into better preservation of derived CEST contrast, highlighting the need for reconstruction strategies that more directly incorporate CEST spectral information.

bioengineering↗

Unraveling Wheat Aphid Diversity in Bangladesh Through Integrative Genetic and Morphological Approaches

Accurate species identification is fundamental for understanding insect pest diversity and developing effective management strategies. Wheat aphids are among the most destructive insect pests worldwide, yet comprehensive molecular confirmation of species diversity in Bangladesh has been lacking. This study employed an integrative taxonomic approach combining DNA barcoding and morphological characterization to identify wheat aphid species collected from major wheat-growing regions of Bangladesh. Aphid specimens were sampled from 11 locations across four districts during the 2024-2025 wheat growing season. A partial fragment of the mitochondrial cytochrome C oxidase subunit I (COI) gene was amplified and sequenced, followed by BLAST analysis, phylogenetic reconstruction using the Maximum Likelihood method, genetic distance estimation, and detailed morphometric analyses. COI sequence analysis identified five wheat aphid species: Sitobion avenae, Rhopalosiphum padi, R. maidis, R. rufiabdominalis, and Hysteroneura setariae. Sitobion avenae was the predominant species, occurring across all surveyed regions. BLAST similarity ranged from 99.68% to 100%, confirming reliable species-level identification. Phylogenetic analysis grouped all specimens into five well-supported species-specific clades with strong bootstrap support (97-100%), corroborating molecular identification. Pairwise genetic distance analysis revealed very low intraspecific divergence (0.0-0.18%) and clear interspecific divergence (4.9-11.9%), indicating strong genetic discrimination among species. Morphological and morphometric analyses further distinguished the five species, with significant interspecific differences (P < 0.0001) observed for body length, antennal length, tubercle width, cauda length, and cornicle length. The concordance between molecular and morphological evidence demonstrates the robustness of the integrative taxonomic framework. This study provides the first comprehensive molecular and morphological characterization of wheat aphid species in Bangladesh, establishing a reliable baseline for biodiversity assessment, pest surveillance, insecticide resistance monitoring, and the development of evidence-based integrated pest management strategies to support sustainable wheat production amid changing agroecological conditions.

zoology↗

BAP1 Loss Induces Senescence and Enhances the Response to Radiation Therapy and Senolytics

Inactivating mutations in BRCA1-associated protein 1 (BAP1) are observed in approximately 45% of primary and [~]85% of metastatic uveal melanoma (UM) cases and are strongly correlated with aggressive phenotypes and poor prognosis. However, the mechanistic contribution of BAP1 to tumor aggressiveness remains elusive. This study investigates the role of BAP1 loss in senescence and explores the potential therapeutic implications of targeting senescence pathway. Analysis of The Cancer Genome Atlas UM cohort revealed that BAP1-mutant tumors exhibited increased senescence pathway activity score, and elevated expression of multiple cytokines, chemokines, growth factors and matrix-remodeling enzymes related to senescence-associated secretory phase. Functional assays revealed that BAP1 loss promotes senescence hallmarks including upregulated p16, p21, and phospho-ATM proteins, increased {beta}-gal positive cells, accumulated {gamma}H2AX foci, depleted lamin B1, and reduced PARP1 cleavage and Ki67 levels. These effects were further exacerbated following radiation exposure. Importantly, BAP1 knockdown, alone or in combination with ionizing radiation, sensitized UM cells to senolytic agents, dasatinib and quercetin. In conclusion, our findings identify BAP1 loss as a driver of senescence and suggest that BAP1-mutant tumors may benefit from senolytics treatment.

cancer biology↗

Comparative genomic analyses shed light on the introduction routes of rice-pathogenic Burkholderia gladioli strains into Bangladesh

BackgroundThe gram-negative bacterium Burkholderia gladioli can cause diseases in a wide range of hosts, including humans and plants. In rice, it produces Bacterial Panicle Blight (BPB), an emerging disease that is threatening the production of this staple food worldwide. Recently, BPB has affected several rice fields in Bangladesh, and B. gladioli has been reported as the causative agent in one of these fields, raising questions about how the pathogen was introduced into the country. Understanding the introduction routes into Bangladesh and the pathogenicity mechanisms of B. gladioli is essential to develop sustainable management strategies to control BPB. ResultsTo investigate the origin of pathogenic B. gladioli strains and their introduction routes into Bangladesh, we sequenced the complete genomes of 19 strains isolated from symptomatic rice panicles from four major rice-growing districts of the country (Rangpur, Faridpur, Natore, and Mymensingh). A phylogenetic analysis encompassing all 320 publicly available B. gladioli genomes along with the 19 newly sequenced genomes revealed five independent introduction events into Bangladesh--four of which showed close phylogenetic links to clinical isolates from the USA--and no evidence of inter-district dissemination within the country. Many host transitions (35 human-to-plant and 1 plant-to-human) were inferred across the phylogeny, highlighting the pathogens versatile and cross-kingdom transmission dynamics. Analysis of the presence/absence patterns of 37 virulence-related genes across all 339 B. gladioli strains indicated that human-to-plant host transitions often coincided with loss of the tsr and motB genes--which are associated with bacterial motility--, suggesting convergent adaptive shifts in response to host switches. ConclusionOur findings shed light on the introduction pathways of pathogenic B. gladioli strains into Bangladesh and highlight specific virulence-related genes as potentially responsible for cross-kingdom host shifts.

genomics↗

Computational investigation unveils pathogenic LIG3 non-synonymous mutations and therapeutic targets in acute myeloid leukemia

Single nucleotide polymorphisms (SNPs) in DNA repair genes can impair protein structure and function, contributing to disease development, including cancer. Non-synonymous SNPs (nsSNPs) in the LIG3 gene are linked to genomic instability and increased cancer risk, particularly acute myeloid leukemia (AML). This study aims to identify the most deleterious nsSNPs in the LIG3 gene and potential therapeutic targets for DNA repair restoration in AML. We employed in-silico computational methods to analyze LIG3 nsSNPs, using PredictSNP and Mutation3D to assess pathogenicity. Subsequently, molecular docking and dynamics simulations were conducted to evaluate ligand-binding affinities and protein stability. Out of the 12,191 mapped SNPs, 132 were nsSNPs located in the coding region. Among these, 18 nsSNPs were identified as detrimental including 12 destabilizing and 6 stabilizing nsSNPs. Nine cancer-associated nsSNPs, including L381R and R528C, were predicted due to their structural and functional impacts. Further analysis revealed key phosphorylation and methylation sites, such as 529S and 224R. Molecular dynamics simulations highlighted stable interactions of compounds AHP-MPC and DM-BFC with wild-type and R528C mutant LIG3 proteins, while R671G and V781M mutants showed instability. Protein-protein interaction networks and functional enrichment linked LIG3 to DNA repair pathways. Kaplan-Meier analysis associated high LIG3 expression with improved survival in breast cancer and AML, suggesting its role as a prognostic biomarker. This study emphasizes the mutation-specific effects of LIG3 nsSNPs on protein stability and ligand interactions. We recommend identifying DM-BFC to advance personalized medicine approaches for targeting deleterious variants, following in vitro and in vivo validation for AML treatment.

cancer biology↗

Knowledge, attitudes and biosecurity practices among the small-scale dairy farmers in Sylhet District, Bangladesh

BackgroundIn the context of zoonosis, Bangladeshs small-scale dairying is yet to frame satisfactory levels due to poor biosecurity practices. ObjectivesThis study intended to reveal the degree of knowledge, attitudes, and biosecurity practices among Sylhet district, Bangladeshs small-scale dairy farmers. We also focused on the association between biosecurity practices and the incidence of non-specific enteritis in humans. MethodsA questionnaire-based survey was conducted on the farmers KAP via personal interviews of 15 farmers from the randomly selected fifteen small-scale dairy farms. The questionnaire was developed with six questions for knowledge, six questions for attitude, and 12 questions for the practice of biosecurity measures. Alongside that, data on the number of non-specific enteritis cases experienced by the farmers or their family members were also recorded. Spearman correlation was used to find out the correlation among KAP variables and between practice scores and non-specific enteritis incidences. ResultsWe found an insignificant (p > 0.05) influence of demographic characteristics over knowledge, attitude, and biosecurity practices. Significant (p<0.05) and strong correlations were found in knowledge-attitude (r = 0.65), knowledge-practice (r = 0.71), and attitude-practice (r = 0.64). Incidences of non-specific enteritis and biosecurity measures practice were also strongly correlated (r = -0.9232) and statistically significant (p<0.05). ConclusionsOur study suggests that increasing knowledge and developing a good attitude are necessary to increase the adaptation of biosecurity measures as three of these factors are correlated. Also, farm biosecurity measures are closely related to human health.

scientific communication and education↗

Anaplerotic nutrient stress drives synergy of angiogenesis inhibitors with therapeutics targeting tumor metabolism

Tumor angiogenesis is a cancer hallmark, and its therapeutic inhibition has provided meaningful, albeit limited, clinical benefit. While anti-angiogenesis inhibitors deprive the tumor of oxygen and essential nutrients, cancer cells activate metabolic adaptations to diminish therapeutic response. Despite these adaptations, angiogenesis inhibition incurs extensive metabolic stress, prompting us to consider such metabolic stress as an induced vulnerability to therapies targeting cancer metabolism. Metabolomic profiling of angiogenesis-inhibited intracranial xenografts showed universal decrease in tricarboxylic acid cycle intermediates, corroborating a state of anaplerotic nutrient deficit or stress. Accordingly, we show strong synergy between angiogenesis inhibitors (Avastin, Tivozanib) and inhibitors of glycolysis or oxidative phosphorylation through exacerbation of anaplerotic nutrient stress in intracranial orthotopic xenografted gliomas. Our findings were recapitulated in GBM xenografts that do not have genetically predisposed metabolic vulnerabilities at baseline. Thus, our findings cement the central importance of the tricarboxylic acid cycle as the nexus of metabolic vulnerabilities and suggest clinical path hypothesis combining angiogenesis inhibitors with pharmacological cancer interventions targeting tumor metabolism for GBM tumors.

cancer biology↗

Quantification of phosphonate drugs by 1H-31P HSQC shows that rats are better models of primate drug exposure than mice

The phosphonate group is a key pharmacophore in many anti-viral, anti-microbial, and anti-neoplastic drugs. Due to its high polarity and short retention time, detecting and quantifying such phosphonate-containing drugs with LC/MS-based methods is challenging and requires derivatization with hazardous reagents. Given the emerging importance of phosphonate-containing drugs, developing a practical, accessible, and safe method for their quantitation in pharmacokinetics (PK) studies is desirable. NMR-based methods are often employed in drug discovery but are seldom used for compound quantitation in PK studies. Here, we show that proton-phosphorous (1H-31P) heteronuclear single quantum correlation (HSQC) NMR allows for quantitation of the phosphonate-containing enolase inhibitor HEX in plasma and tissue at micromolar concentrations. Although mice were shown to rapidly clear HEX from circulation (over 95% in <1 hr), the plasma half-life of HEX was more than 1hr in rats and nonhuman primates. This slower clearance rate affords a significantly higher exposure of HEX in rat models compared to mouse models while maintaining a favorable safety profile. Similar results were observed for the phosphonate-containing antibiotic, fosfomycin. Our study demonstrates the applicability of the 1H-31P HSQC method to quantify phosphonate-containing drugs in complex biological samples and illustrates an important limitation of mice as preclinical model species for phosphonate-containing drugs.

pharmacology and toxicology↗

Altered meningeal immunity contributing to the autism-like behavior of BTBR T+ Itpr3tf/J mice.

Autism spectrum disorder (ASD) is a complicated neurodevelopmental disorder, which is categorized by deficiency of social contact and communication, and stereotyped forms of performance. Meningeal immunity conditions the immune reflection and immune defense in the meningeal area involving meningeal lymphatic organization, glymphatic structure, immune cells, and cytokines. The development of meningeal immunity dysfunction might be the leading cause for many neural diseases including ASD. The inbred mouse strain BTBRT+Itpr3tf/J (BTBR) shows multiple ASD-like behavioral phenotypes, thus making this strain a widely used animal model for ASD. In our previous study, we reported an altered peripheral immune profile in BTBR mice. Herein, we are investigating immunological and neural interactions associated with the aberrant behavior of BTBR mice. BTBR mice have an increased level of immune cell deposition in the meninges along with a higher level of CD4+ T cells expressing CD25 and of B and myeloid cells expressing more MHCII than C57BL/6 (B6) mice, which have normal behaviors. BTBR mice also have higher levels of autoantibodies to dsDNA, Aquaporin-4, NMDAR1, Pentraxin/SAP and Caspr2 than B6 mice, which may affect neural functions. Interestingly, the T regulatory (Treg) cell population and their function was significantly reduced in the meninges and brain draining lymph nodes, which may explain the increased level of activated B and T cells in the meninges of BTBR mice. A low level of Treg cells, less IL-10 production by Treg, and activated T and B cells in meninges together with higher autoantibody levels might contribute to the development of autism-like behavior through neuroinflammation, which is known to be increased in BTBR mice. HighlightsO_LIBTBR mice have higher level of immune cell deposition in the meninges compared to C57BL/6 (B6) mice. C_LIO_LIMeningeal T cells and B cells of BTBR mice express a higher level of CD25 and MHCII, respectively, than those of B6 mice. C_LIO_LIBTBR mice have a higher level of serum autoantibodies to dsDNA and brain antigens (Aquaporin-4, NMDAR1, Pentraxin/SAP and Caspr2) than B6 mice. C_LIO_LIT regulatory (Treg) cell population was reduced in the meninges and brain draining lymph nodes of BTBR mice with lower cytokine production of IL-10. C_LIO_LIFewer Treg cells and more activated meningeal T and B cells together with higher autoantibody levels might contribute to the development of the autism-like behavior of BTBR mice. C_LI

immunology↗

Immunogenicity and efficacy of Heat Inactivated Whole-Cell Vaccine to increase murine survival after Extensively drug-resistant Acinetobacter baumannii infection.

Due to the rapid emergence of extensively drug-resistant (XDR) strains worldwide there is a necessity for greater consideration for the role of preventive vaccines to combat these pathogens. The study reported the effectiveness of a heat-inactivated whole-cell vaccine (HI-WCV) against A. baumannii to produce protective immunity with evaluation of the bactericidal antibody responses in mice after intramuscular inoculation with different XDR strains of A. baumannii. Six XDR A. baumannii strains emulsified with complete freunds adjuvant (CFA) were used for intramuscular inoculation in the experimental group of mice (n=4) in three different phases on 14 days interval whereas placebo-controlled mice (n=4) received phosphate-buffered saline emulsified with CFA in same the schedule. Serum was collected from tail blood of each mouse on 10th day after each inoculation and by cardiac puncture on 14th day after lethal dose from the experimental group and after death of the placebo-controlled group. Mice inoculated with heat-inactivated whole-cell vaccine survived and showed a higher neutralizing (IgG) antibody response after 2nd (>7-fold titre) and 3rd inoculation (>12-fold titre) whereas all mice from placebo-controlled group did not survived. Sera from experimental group of mice collected (38th day) after 3rd inoculation resulted in higher serum bactericidal killing index (42.12) after three hours incubation with an XDR A. baumannii over sera collected after 1st and 2nd inoculation (50% cutoff value=14.5). These results suggest that intramuscular vaccination with heat-inactivated whole-cell vaccine stimulated IgG antibody responses that can increase murine survival after XDR A. baumannii infection.

immunology↗

Fixel-Based Analysis and Free Water Corrected DTI Evaluation of HIV Associated Neurocognitive Disorders

White matter damage is a consistent finding in HIV infected (HIV+) individuals. Previous studies have evaluated WM fiber tract specific brain regions in HIV-associated neurocognitive disorders using diffusion tensor imaging (DTI). However, DTI might lack an accurate biological interpretation, and the technique suffers from several limitations. Here, we sought to evaluate Fixel-based analysis (FBA) and free water corrected DTI (fwcDTI) metrics between HIV+ and HIV uninfected (HIV-) individuals, and their relationships with blood markers and cognitive scores. We also compared the specificity of both MRI metrics in their ability to distinguish between individuals with and without cognitive impairment using machine learning classifiers. Using 94 age-matched participants, we found that whole brain FBA was significantly reduced (up to 15%) in various fiber bundles. Tract based special statistics (TBSS) of fwcDTI metrics revealed decreased fractional anisotropy FAT (by 1-2%) in HIV+ compared to HIV- individuals in areas consistent with those observed in FBA, but these were not significant. An adaptive boosting classifier reliably distinguished between cognitively normal patients and those with cognitive impairment with 80% precision and 78% recall. Therefore, FBA may serve as a potential in-vivo biomarker for evaluating and monitoring axonal degeneration in HIV+ patients at risk for neurocognitive impairment.

neuroscience↗

Brain Iron Imaging Markers in the Presence of White Matter Hyperintensities

PurposeTo investigate the relationship between pathological brain iron deposition and white matter hyperintensities (WMHs) in cerebral small vessel disease (CSVD), via Monte Carlo simulations of magnetic susceptibility imaging and a novel imaging marker called the Expected Iron Coefficient (EIC). MethodsA synthetic pathological model of a different number of impenetrable spheres at random locations was employed to represent pathological iron deposition. The diffusion process was simulated with a Monte Carlo method with adjustable parameters to manipulate sphere size, distribution, and extracellular properties. Quantitative susceptibility mapping (QSM) was performed in a clinical dataset to study CSVD to derive and evaluate QSM, R2*, the iron microenvironment coefficient (IMC), and EIC in the presence of WMHs. ResultsThe simulations show that QSM signals increase in the presence of increased tissue iron, confirming that the EIC increases with pathology. Clinical results demonstrate that while QSM, R2*, and the IMC do not show differences in brain iron, the EIC does in the context of CSVD. ConclusionThe EIC is more sensitive to subtle changes in brain iron deposition caused by pathology, even when QSM, R2*, and the IMC do not.

pathology↗

Increased Risk for Cerebral Small Vessel Disease is Associated with Quantitative Susceptibility Mapping in HIV Infected and Uninfected Individuals

The aim of this study was to assess in the context of cerebral small vessel disease (CSVD), cardiovascular risk factors and white matter hyperintensities (WMHs) were associated with brain tissue susceptibility as measured by quantitative susceptibility mapping (QSM). Given that CSVD is diagnosed by the presence of lacunar strokes, periventricular and deep WMHs, increased perivascular spaces, and microbleeds, we expected that QSM could capture changes in brain tissue due to underlying CSVD pathology. We compared a cohort of 101 HIV-infected individuals (mean age (SD) = 53.2 (10.9) years) with mild to moderate cardiovascular risk scores, as measured by the Reynolds risk score, to 102 age-matched controls (mean age (SD) = 50.3 (15.7) years) with similar Reynold scores. We performed brain MRI to assess CSVD burden by acquiring 3D T1-MPRAGE, 3D FLAIR, 2D T2-TSE, and mGRE for QSM. We found that signs of CSVD are significantly higher in individuals with HIV-infection compared to controls and that WMH volumes are significantly correlated with age and cardiovascular risk scores. Regional QSM was associated with cardiovascular risk factors, age, sex, and WMH volumes but not HIV status. These results suggest that QSM may be an early imaging marker reflective of alterations in brain microcirculation.

pathology↗

Microbiological water quality of Managed Aquifer Recharge systems in the salinity-prone southwest coastal Bangladesh

Managed aquifer recharge (MAR), a hydro-geological intervention designed to dilute groundwater salinity, pumps pond water treated through a slow sand filter into the underground aquifers. We evaluated the microbiological safety of the resulting MAR water at sites from three districts in southwest coastal Bangladesh. We collected monthly paired pond-MAR water samples from July 2016-June 2017 and enumerated fecal coliforms and E. coli using the IDEXX quanti-tray technique, by the most probable number (MPN) method. We used WHO risk categories for microbiological quality; no risk (<1 MPN), low risk (1-10 MPN) and moderate to high risk (>10 MPN per 100 mL water). We estimated the difference in mean log10 MPN in pond and MAR water using linear mixed effect models with random intercepts and cluster adjusted robust standard error. Almost all pond water samples (292/299, 98%) had moderate- to high-risk level (>10 MPN) fecal coliforms and E. coli (283/299, 95%). In contrast, 81% (242/300) of MAR water samples had no or low risk level fecal coliforms (0-10 MPN), of which 60% (179/300) had no fecal coliforms. We detected no or low risk level E. coli in 94% (283/300) of MAR water samples of these 80% (240/300) had no E. coli. MAR samples had lower mean log10 MPN fecal coliforms (-2.37; 95% CI: -2.56, -2.19) and E. coli (-2.26; 95% CI: - 2.43, -2.09) than pond water; microbial reductions remained consistent during the wet (May-October) and dry seasons. MAR-systems provided water with reduced fecal indicator bacteria compared to infiltered pond water.

microbiology↗

In silico chemical profiling and identification of neuromodulators from Curcuma amada targeting Acetylcholinesterase

Curcuma amada or Mango ginger, a member of the Zingiberaceae family, has been revealed as a beneficiary medicinal plant having diverse pharmacological activities against a wide range of diseases. Due to having neuromodulation properties of this plant, the present study characterized the secondary metabolites of Curcuma amada for their drug-likeness properties, identified potent hits by targeting Acetylcholinesterase (AChE) and revealed neuromodulatory potentiality by network pharmacology approaches. Here in silico ADMET analysis was performed for chemical profiling, and molecular docking and molecular dynamics simulations were used to hit selection and binding characterizations. Accordingly, ADMET prediction showed that around 87.59% of compounds processed drug-likeness activity, where four compounds have been screened out by molecular docking. Guided from induced-fit docking, molecular dynamics simulations revealed phytosterol and curcumin derivatives as the most favorable AChE inhibitors with the highest binding energy, as resulted from MM-PBSA analysis. Furthermore, all of the four hits were appeared to modulate several signaling molecules and intrinsic cellular pathways in network pharmacology analysis, which are associated with neuronal growth survival, inflammation, and immune response, supporting their capacity to revert the condition of neuro-pathobiology. Together, the present in silico based characterization and system pharmacology based findings demonstrate Curcuma amada, as a great source of neuromodulating compounds, which brings about new development for complementary and alternative medicine for the prevention and treatment of neurodegenerative disorders.

bioinformatics↗