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  <title>DSpace Collection:</title>
  <link rel="alternate" href="http://dspace.dtu.ac.in:8080/jspui/handle/123456789/41" />
  <subtitle />
  <id>http://dspace.dtu.ac.in:8080/jspui/handle/123456789/41</id>
  <updated>2026-04-28T06:43:52Z</updated>
  <dc:date>2026-04-28T06:43:52Z</dc:date>
  <entry>
    <title>PRODUCTION OF BIOETHANOL USING LIGNOCELLULOSIC BIOMASS</title>
    <link rel="alternate" href="http://dspace.dtu.ac.in:8080/jspui/handle/repository/22670" />
    <author>
      <name>VYAS, MANJARY</name>
    </author>
    <id>http://dspace.dtu.ac.in:8080/jspui/handle/repository/22670</id>
    <updated>2026-02-24T09:03:30Z</updated>
    <published>2026-02-01T00:00:00Z</published>
    <summary type="text">Title: PRODUCTION OF BIOETHANOL USING LIGNOCELLULOSIC BIOMASS
Authors: VYAS, MANJARY
Abstract: Fast declining fossil fuels, acute energy crisis energy, a spike in greenhouse gas&#xD;
emissions, and various environmental problems had led to a search for sustainable&#xD;
biofuels production. Extensive research is done in the field of biofuels such as&#xD;
bioethanol due to energy security, low environmental pollution effects, and cost&#xD;
benefits. The bioethanol production process has some necessary steps: pretreatment&#xD;
process, enzymatic hydrolysis, fermentation, distillation, and drying. The&#xD;
conventional ethanol-producing substances are consumable food-based material.&#xD;
Nowadays, attention has been searched for a new alternative to raw material (i.e.,&#xD;
nonfood based material) due to the world food crisis. Microorganisms have received&#xD;
much attention for biofuel production through lignocellulosic feedstocks. They secrete&#xD;
collaborative enzymes for digesting the lignocellulosic biomass to simple sugars and&#xD;
afterward fermenting them to alcohol. Other fuels are produced from the same&#xD;
feedstocks as bioethanol. Still, it faces challenges compared to its production&#xD;
processes, such as the price of raw material, pretreatment methods, enzymatic&#xD;
hydrolysis, and low tolerance of the fermenting strain leading to its fewer yields,&#xD;
downstream processing, production of undesired solvents, and fermentation&#xD;
inhibitors. So a new promising biofuel as bioethanol has taken a great attraction of the&#xD;
researchers due to its competitive properties compared to gasoline. The research and&#xD;
development on bioethanol as a gasoline substitute indicates that it is a representative&#xD;
renewable energy source, able to elevate engine performance, combustion and also&#xD;
reduce greenhouse gas emissions.&#xD;
In present research, the duckweed (Lemna minor, Family-Lemnaceae) has been&#xD;
highlighted as a feasible feedstock due to its rapid growth rate and adaptability in&#xD;
various aquatic environments. Its biochemical makeup, characterized by high starch&#xD;
content and low lignin content, allows for effective fermentation and saccharification.&#xD;
Duckweed offers numerous advantages, including minimal land use, considerable&#xD;
biomass output, and wastewater treatment. The paper highlights the potential of&#xD;
duckweed, specifically Lemna minor, as a sustainable source of bioethanol. Its&#xD;
advantageous characteristics like non-food feedstock, fastest growing angiosperm,&#xD;
v&#xD;
global adaptability across the world climates, assimilation of high starch with some&#xD;
nutrient modification, and less or no lignin content, make it a suitable candidate for&#xD;
bioethanol production. This research includes the production of starch-enhanced&#xD;
Lemna minor in nutrition starvation conditions for bioethanol production from it. The&#xD;
starch enhancement technique was standardized by performing experiments&#xD;
sequentially with organic manure, nitrogen-free Hoagland media and full-strength&#xD;
Hoagland media. Initially, the starch quantity was found to be 7% but it has been&#xD;
observed that during nitrogen stress, high starch accumulation was observed in Lemna&#xD;
minor, and on the 9th day it was found to be maximum, which was 26 % with standard&#xD;
deviation± 0.3. It was also observed that protein, glucose, and fructose composition&#xD;
were dropped during this experiment. One-way ANOVA analysis was performed for&#xD;
statistical analysis. It has been found that during the starch enhancement experiment,&#xD;
the starch level was significantly (P &lt; 0.05) higher in nitrogen-free Hoagland media&#xD;
compared to the organic manure and full-strength Hoagland media. So Lemna minor&#xD;
During ethanol production amylase is commonly used enzyme to saccharify the raw&#xD;
plant biomass. This research mainly entailed the collection and preparation of raw&#xD;
materials, maintenance of microorganisms, and optimization of physical and chemical&#xD;
variables for the production of amylolytic cocktail and ethanol. OFAT determined the&#xD;
significant components that influenced the yield of enzymatic activity and ethanol.&#xD;
RSM with CCD was used to determine the influences between factors to obtain the&#xD;
highest yields of enzymes and ethanol. ANOVA was done to examine the significance&#xD;
of factor interactions while response surface plots showed how different factors&#xD;
affected enzyme reaction. Aspergillus niger MTCC-12987, Saccharomyces&#xD;
cereviceaeMTCC-171, and Candida shehatae MTCC-12913 were used for amylolytic&#xD;
cocktail and ethanol production respectively. Minitab 22 software was employed and&#xD;
response surface regression with Central composite design was used to examined an&#xD;
optimized process for maximum yield of enzyme activity and ethanol production. The&#xD;
highest enzyme activity value predicted by the software is 1063.81U/ml, which was&#xD;
closer to the experimental value of 1072.4 U/ml. Again the maximum ethanol&#xD;
production predicted by software is 11.83 % was closer to the experimental value of&#xD;
10.77 %. Thus, the experimental performance under optimal conditions fitted the&#xD;
model's predictions fairly close. For the purpose to evaluate the combined effects of&#xD;
all independent variables in a fermentation process that may have developed from&#xD;
their interaction with one another, the RSM methodology has been employed as an&#xD;
alternative tool for statistical analysis.</summary>
    <dc:date>2026-02-01T00:00:00Z</dc:date>
  </entry>
  <entry>
    <title>IDENTIFICATION AND EXPRESSION ANALYSIS OF GENES INVOLVED IN VITAMINS BIOSYNTHESIS AND FRUIT RIPENING IN CAPSICUM SPECIES</title>
    <link rel="alternate" href="http://dspace.dtu.ac.in:8080/jspui/handle/repository/22583" />
    <author>
      <name>DUBEY, MEENAKSHI</name>
    </author>
    <id>http://dspace.dtu.ac.in:8080/jspui/handle/repository/22583</id>
    <updated>2026-01-13T06:31:02Z</updated>
    <published>2025-12-01T00:00:00Z</published>
    <summary type="text">Title: IDENTIFICATION AND EXPRESSION ANALYSIS OF GENES INVOLVED IN VITAMINS BIOSYNTHESIS AND FRUIT RIPENING IN CAPSICUM SPECIES
Authors: DUBEY, MEENAKSHI
Abstract: Chili peppers (Capsicum spp., family Solanaceae) are among the world‘s most&#xD;
economically important vegetable crops, valued for their rich nutritional and medicinal&#xD;
properties. These diploid plants (2n = 24; ~3.5 Gb genome) are believed to have&#xD;
originated in tropical Central and South America around 7500 BCE. Of the more than 38&#xD;
reported species, five are widely cultivated: C. annuum, C. chinense, C. frutescens, C.&#xD;
baccatum, and C. pubescens. India, the world‘s leading producer (1.7 million tons&#xD;
annually; Ministry of Agriculture &amp; Farmers' Welfare, 2022; FAO, 2022; USDA FAS,&#xD;
2023), harbors remarkable genetic diversity, particularly in the Northeast, which is home&#xD;
to unique landraces such as the fiery hot Bhut jolokia (C. chinense). The genus is a&#xD;
biochemical powerhouse, rich in vitamins (both water- and fat-soluble), antioxidants&#xD;
(carotenoids, flavonoids, polyphenols), and capsaicinoids, which collectively contribute&#xD;
to numerous health benefits including anti-cancer, anti-microbial, and anti-inflammatory&#xD;
effects, as well as industrial applications such as food coloring and pest control.&#xD;
Although closely related to tomato- a well-established model for fruit crops the&#xD;
molecular mechanisms underlying important traits in Capsicum, such as fruit&#xD;
development, ripening, and the biosynthesis of essential vitamins (e.g., ascorbate and&#xD;
tocopherol), remain poorly understood. This knowledge gap has hindered targeted&#xD;
breeding efforts to improve desired fruit traits, quality and nutritional value in Capsicum.&#xD;
This study employed an integrative genomics approach to address these gaps. Orthology-&#xD;
based mining identified key genes involved in fruit development, ripening, and vitamin&#xD;
biosynthesis (Vitamin C and E) pathways in C. annuum, C. baccatum, and C. chinense&#xD;
genomes. Their expression profiles were analyzed using RNA-Seq data and quantitative real-&#xD;
time PCR (qRT-PCR), and correlated with phenotypic data, including vitamin quantification&#xD;
by High-Performance Liquid Chromatography HPLC at three distinct fruit developmental&#xD;
stages in contrasting genotypes. Furthermore, a set of functional molecular markers-&#xD;
Insertions/Deletions (InDels) and Simple Sequence Repeats (SSRs) were developed from the&#xD;
iv&#xD;
candidate genes associated with fruit development, ripening, and Vitamin C and E&#xD;
biosynthesis.&#xD;
Our investigation yielded several important findings. We identified 32 orthologs&#xD;
associated with fruit development and ripening, of which 12 showed significant&#xD;
differential expressions, further validated by qRT-PCR, six out 12 genes e.g., MADS-&#xD;
RIN, SGR1, ETR4, LeSPL, XTH5, MADS-protein1) shows almost similar expression in&#xD;
both qRT and transcriptome-MADS-RIN gene showed consistent, extreme upregulation&#xD;
(&gt;500-fold) in ripening fruit across all species. SGR1 displayed consistently high&#xD;
expression in fruit, with the highest levels in C. frutescens in both datasets. ETR4,&#xD;
LeSPL, XTH5, MADS-protein1- Both methods captured the same pattern of higher&#xD;
expression in early stages (flower, Early fruit, breaker) and a decline upon maturity. Out&#xD;
of above some genes found with opposite/discordant expression, 2 genes GLK2 and&#xD;
hydroquinone glucosyltransferase, and NSGT1 significant differences in both qRT and&#xD;
transcriptome- GLK2 qRT-PCR showed upregulation in C. annuum but downregulation&#xD;
in others, while the transcriptome suggested downregulation in all three species.&#xD;
Hydroquinone glucosyltransferase showed opposing regulatory trends between the two&#xD;
methods. NSGT1 expression patterns differed significantly between the platforms. While&#xD;
in TAGL1, FUL1, and FUL2, both methods agreed on high expression, they showed&#xD;
minor differences in the precise level and tissue-specificity of expression.&#xD;
Significantly, the MADS-RIN ortholog (LOC107847473) exhibited a striking &gt;500-fold&#xD;
upregulation in Mature fruit, underscoring its central regulatory role. Expression analyses&#xD;
of ethylene receptors revealed species-specific ripening behaviors, with C. frutescens&#xD;
displaying climacteric-like characteristics. These results demonstrate strong concordance&#xD;
between transcriptome profiling and qRT-PCR validation across developmental stages.&#xD;
Analysis of vitamins content across different fruit developmental stages in contrasting&#xD;
genotypes revealed the highest accumulation of Vitamin C in Capsicum species, in C.&#xD;
chinense, as in Cc-9 (38.41 mg/g) in C. frutescens as in Cf-7 (29.19 mg/g), and in C.&#xD;
annuum in Ca-8 (41.77 mg/g). while highest Vitamin E levels were recorded in C.&#xD;
v&#xD;
chinense in Cc-10 (109.39 mg/g), in C. frutescens in Cf-9 (112.44 mg/g), and in C.&#xD;
annuum in Ca-5 (111.43 mg/g). On average, C. chinense exhibited the highest Vitamin C&#xD;
content across stages, (25.33 mg/g), followed by C. annuum (24.25 mg/g) and C.&#xD;
frutescens (22.09 mg/g). Genotypes such as from C. chinense (Cc-1,Cc-2, Cc-3, Cc-5,&#xD;
Cc-6 and Cc-9), from C. annuum (Ca-3, Ca-4,Ca-7 and Ca-8) and from C. frutescens&#xD;
(Cf-4, Cf-5, Cf-7 and Cf-8) for Vitamin C, and genotypes from C. chinense (Cc-2, Cc-3,&#xD;
Cc-9, and Cc-10), from C. annuum (Ca-1, Ca-2 ,Ca-f and Ca-6) and from C. frutescens&#xD;
(Cf-2, Cf-4, Cf-7, Cf-9 and Cf-10) for Vitamin E, represent valuable genetic resources&#xD;
for breeding programs aimed at developing Capsicum varieties enriched in Vitamins C&#xD;
and E content.&#xD;
A comprehensive genome-wide analysis identified 29 and 81, 44 and 85, and 36 and 70&#xD;
putative genes involved in Vitamin C and Vitamin E biosynthesis/degradation in the&#xD;
genomes of C. annuum, C. baccatum, and C. chinense, respectively. Among these,&#xD;
several genes associated with Vitamins C and E were found to be differentially expressed&#xD;
in RNA-Seq data generated from three fruit developmental stages of contrasting&#xD;
vitamins-rich species (C. annuum, C. chinense, and C. frutescens), including key&#xD;
regulators for Vitamin C such as GMP downregulated during fruit development in all&#xD;
species, GME shows same expression pattern in both qRT and transcriptome, AKR2 &amp;&#xD;
GPI: both downregulated in all three species, GGP expression higher in C. annuum&#xD;
(qRT) vs higher in Early fruit (transcriptome), MIOX shows high in C. chinense (qRT) vs&#xD;
low in all species (transcriptome), AKR38 high in C. annuum (qRT) vs no expression in&#xD;
transcriptome, GPP upregulated in maturity in qRT and downregulated transcriptome,&#xD;
GalDH higher expression in qRT and very low expression in transcriptome and PMI&#xD;
gene expression higher in C. frutescens qRT and in transcriptome higher in C. annuum.&#xD;
Similarly for Vitamin E key regulators genes HPPD &amp; IPI upregulated during fruit&#xD;
development in both qRT and transcriptome, VTE3 &amp; VTE4: Nearly identical expression&#xD;
patterns in both methods, TAT shows species-specific expression in qRT and opposite&#xD;
pattern in transcriptome, TYRA expression high in C. frutescens qRT and low/no&#xD;
detection in transcriptome, VTE1 found in qRT and low/no expression in transcriptome,&#xD;
vi&#xD;
VTE2 expressed in all samples in qRT vs minimal expression transcriptome and VTE5&#xD;
gene expressed across tissues in qRT vs no expression in transcriptome. qRT-PCR&#xD;
validation confirmed the transcriptome-based expression patterns in Vitamin C with&#xD;
Similar expression 4 genes were found (GMP, GME, AKR2, GPI, AKR1) in both qRT&#xD;
and transcriptome and Opposite/Discordant expression in 6 genes (GGP, MIOX, AKR38,&#xD;
GPP, GalDH, PMI) and in Vitamin E with similar expression 5 genes (GGDR, HPPD,&#xD;
IPI, VTE3, VTE4) and in opposite/discordant expression 5 genes (TAT, TYRA, VTE1,&#xD;
VTE2, VTE5) was found in both qRT and transcriptome. Correlation analysis between&#xD;
gene expression and fruit vitamin content revealed significant associations, suggesting&#xD;
that these genes represent strong candidates for functional validation through approaches&#xD;
such as overexpression or genome editing. To facilitate future genetic and breeding&#xD;
studies, we developed 49 gene-based SSR markers associated with fruit development and&#xD;
ripening traits, along with 24 SSR and 37 InDel markers linked to vitamin traits. These&#xD;
markers, after validation, could be deployed in breeding programs targeting improved&#xD;
fruit quality and nutritional content.&#xD;
This is the first comprehensive study to report genome-wide identification and&#xD;
expression profiling of genes involved in fruit development, ripening, and vitamin&#xD;
biosynthesis in Capsicum. The identified candidate genes, together with the novel SSR&#xD;
and InDel markers, represent valuable genomic resources that can accelerate molecular&#xD;
breeding of biofortified Capsicum varieties with enhanced vitamin content. These&#xD;
findings provide a foundational framework for researchers working on fruit crop&#xD;
improvement, particularly in the molecular dissection and manipulation of key nutritional&#xD;
and fruit traits.</summary>
    <dc:date>2025-12-01T00:00:00Z</dc:date>
  </entry>
  <entry>
    <title>ASSESSMENT OF ALTERATIONS IN NEUROMETABOLITES AND BRAIN MICROSTRUCTURE AFTER REPETITIVE MILD TRAUMATIC BRAIN INJURY AND ITS ASSOCIATION WITH THE BEHAVIORAL OUTCOME</title>
    <link rel="alternate" href="http://dspace.dtu.ac.in:8080/jspui/handle/repository/22475" />
    <author>
      <name>KUMARI, MEGHA</name>
    </author>
    <id>http://dspace.dtu.ac.in:8080/jspui/handle/repository/22475</id>
    <updated>2025-12-29T08:37:14Z</updated>
    <published>2024-12-01T00:00:00Z</published>
    <summary type="text">Title: ASSESSMENT OF ALTERATIONS IN NEUROMETABOLITES AND BRAIN MICROSTRUCTURE AFTER REPETITIVE MILD TRAUMATIC BRAIN INJURY AND ITS ASSOCIATION WITH THE BEHAVIORAL OUTCOME
Authors: KUMARI, MEGHA
Abstract: Traumatic brain injury (TBI) is a leading cause of mortality and morbidity worldwide, affecting both&#xD;
civilian populations and military personnel. Survivors of TBI often experience long-term, disabling&#xD;
changes in cognition, motor function, and personality. The Glasgow Coma Scale (GCS) is a commonly&#xD;
used tool for assessing the level of consciousness and severity of TBI, evaluating three key components:&#xD;
eye-opening response, motor response, and verbal response. Based on the score, TBI is classified into&#xD;
three categories: mild, moderate, or severe. In addition to the GCS, imaging techniques such as CT and&#xD;
MRI scans are often used to assess the extent of injury, particularly in cases of mild TBI. TBI is&#xD;
inherently heterogeneous, meaning it can manifest in various ways depending on the individual. To&#xD;
model this complexity in humans, preclinical studies have used experimental models that replicate the&#xD;
key pathophysiological features of different types of human TBI. Despite the identification of numerous&#xD;
promising neuroprotective agents in experimental studies, none have led to significant improvements in&#xD;
long-term clinical outcomes. Several factors contribute to these translational failures, including&#xD;
differences in the types of data collected (such as histopathological, behavioral, and imaging data) and&#xD;
the timing of data collection (ranging from hours to weeks post-TBI) between clinical and experimental&#xD;
studies. Additionally, preclinical testing should involve multiple experimental TBI models, preferably&#xD;
across different species, to better simulate human conditions.&#xD;
Repetitive mild traumatic brain injury (rmTBI) refers to a condition where a person sustains multiple&#xD;
mild TBIs over time. Athletes in contact sports like football, hockey, and soccer, military personnel&#xD;
exposed to blasts, and individuals in high-risk activities for falls or head impacts are all vulnerable to&#xD;
rmTBI. The cumulative effects of repeated mild TBIs mean that each successive injury may have a more&#xD;
significant impact on brain function and recovery. Symptoms of mild TBI, such as headaches, dizziness,&#xD;
memory issues, concentration problems, mood changes, or fatigue, can be subtle and temporary, making&#xD;
detection difficult. While each mild TBI may heal relatively quickly, when injuries occur consecutively,&#xD;
recovery can become delayed or incomplete. Some individuals may experience persistent post-&#xD;
concussive symptoms or develop long-term issues. Repeated mild TBIs also increase the likelihood of&#xD;
subsequent injuries and lower the threshold for more severe symptoms. This cumulative effect raises&#xD;
v&#xD;
concerns about long-term consequences, such as chronic traumatic encephalopathy (CTE), a&#xD;
degenerative brain disease linked to repeated brain trauma. Metabolomics, the study of metabolites,&#xD;
offers a way to identify biomarkers associated with TBI. These biomarkers can be used to predict the&#xD;
severity, progression, and recovery of the injury. Nuclear magnetic resonance (NMR) metabolomics&#xD;
plays a vital role in TBI research, helping to understand the metabolic changes that occur following&#xD;
injury. In this study, NMR metabolomics was used to standardize the classification of diffuse TBI in&#xD;
rats and assess its impact on both the brain and serum. Two types of injury models were used: (1) blunt&#xD;
trauma using the modified Marmarou’s weight drop model, and (2) blast trauma using a compression-&#xD;
driven shock wave tube.&#xD;
Chapter 1 provides an overview of TBI, the history of NMR spectroscopy, its basic principles, and its&#xD;
application in metabolomics and TBI research. It also discusses various injury models, including those&#xD;
for repetitive TBI.&#xD;
Chapter 2 explores graded traumatic brain injury (TBI) in animal models, which simulate varying levels&#xD;
of injury severity, from mild to moderate to severe. This chapter offers valuable insights into the&#xD;
pathophysiological mechanisms of diffuse graded TBI and its effect on the metabolic homogeneity of&#xD;
the hippocampus at acute time points, using 1H-NMR metabolomics.&#xD;
Chapter 3 focuses on the differential effects of diffuse brain injury on regions distant from the impact&#xD;
site, such as the hippocampus, thalamus, and striatum, at acute, early sub-acute, and sub-acute time&#xD;
points. Using 1H-NMR metabolomics, this chapter aims to deepen our understanding of the metabolic&#xD;
changes and pathophysiology of TBI in these brain regions.&#xD;
Chapter 4 examines the metabolic changes associated with repetitive blast concussions, specifically in&#xD;
female rats. This study investigates how repetitive blast injury reprograms metabolism and explores the&#xD;
interplay between metabolic changes and epigenetic alterations following such injuries.&#xD;
Chapter 5 investigates TBI-induced metabolic alterations over time, from acute to chronic stages,&#xD;
following both mild and repetitive mild TBI. Using 1H-NMR metabolomics to analyze serum metabolic&#xD;
vi&#xD;
changes, the study also employs fecal 16S rRNA sequencing to explore changes in the gut microbiome&#xD;
following injury.&#xD;
Chapter 6 summarizes the behavioral changes observed in animals subjected to two types of TBI: diffuse&#xD;
blunt injury and blast-induced injury. This chapter highlights significant behavioral differences between&#xD;
the two injury groups, particularly at chronic time points following the initial injury.&#xD;
Chapter 7 provides a comprehensive summary of the thesis findings, offering key insights into the&#xD;
pathophysiological and behavioral changes induced by blast and blunt TBI over time.</summary>
    <dc:date>2024-12-01T00:00:00Z</dc:date>
  </entry>
  <entry>
    <title>DECIPHERING THE MECHANISMS OF ALZHEIMER'S AND PARKINSON'S DISEASES USING NETWORK BIOLOGY AND A FUNCTIONAL GENOMICS APPROACH</title>
    <link rel="alternate" href="http://dspace.dtu.ac.in:8080/jspui/handle/repository/22154" />
    <author>
      <name>TRIPATHI, RAHUL</name>
    </author>
    <id>http://dspace.dtu.ac.in:8080/jspui/handle/repository/22154</id>
    <updated>2025-09-02T06:33:41Z</updated>
    <published>2025-06-01T00:00:00Z</published>
    <summary type="text">Title: DECIPHERING THE MECHANISMS OF ALZHEIMER'S AND PARKINSON'S DISEASES USING NETWORK BIOLOGY AND A FUNCTIONAL GENOMICS APPROACH
Authors: TRIPATHI, RAHUL
Abstract: Neurodegenerative disorders are known to exhibit genetic overlap and shared pathophysiology.&#xD;
This study aims to find the shared genetic architecture of Alzheimer's disease (AD) and&#xD;
Parkinson's disease (PD), two major age-related progressive neurodegenerative disorders. The&#xD;
gene expression profiles of GSE67333 (containing samples from AD patients) and GSE114517&#xD;
(containing samples from PD patients) were retrieved from the Gene Expression Omnibus&#xD;
(GEO) functional genomics database managed by the National Center for Biotechnology&#xD;
Information (NCBI). The web application GREIN (GEO RNA-seq Experiments Interactive&#xD;
Navigator) was used to identify differentially expressed genes (DEGs). 617 DEGs (239&#xD;
upregulated and 379 downregulated) were identified from the GSE67333 dataset. Likewise,&#xD;
723 DEGs (378 upregulated and 344 downregulated) were identified from the GSE114517&#xD;
dataset. The protein-protein interaction (PPI) networks of the differentially expressed genes&#xD;
(DEGs) were constructed, and the top 50 hub genes were identified from the network of the&#xD;
respective dataset. Of the 4 common hub genes between the two datasets, CXCR4 was selected&#xD;
due to its gene expression signature profile and the same direction of differential expression&#xD;
between the two datasets. Mavorixafor was chosen as the reference drug due to its known&#xD;
inhibitory activity against CXCR4 and its ability to cross the blood-brain barrier. Molecular&#xD;
docking and molecular dynamics simulation of 51 molecules having structural similarity with&#xD;
Mavorixafor were performed to find two novel molecules, ZINC49067615 and&#xD;
ZINC103242147. Natural compounds are gaining prominence in the therapy of&#xD;
neurodegenerative disorders due to their biocompatibility and potential neuroprotective&#xD;
properties, including their ability to modulate CXCR4 expression. Recent advancements in&#xD;
artificial intelligence (AI) and machine learning (ML) algorithms have opened new avenues&#xD;
for drug discovery research across various therapeutic areas, including neurodegenerative&#xD;
disorders. We produced an ML model using cheminformatics-guided machine learning&#xD;
algorithms using data of compounds with known CXCR4 activity, retrieved from the Binding&#xD;
Database, to analyse diverse physicochemical attributes of natural compounds obtained from&#xD;
the COCONUT Database and predict their inhibitory activity against CXCR4.</summary>
    <dc:date>2025-06-01T00:00:00Z</dc:date>
  </entry>
</feed>

