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In Silico Screening Of Violacein As An Epidermal Growth Factor Receptor Inhibitor, Smitha S Bhat, Sindhu R, Shashanka K Prasad 2022 Department of Biotechnology and Bioinformatics, JSS Academy of Higher Education and Research, Mysore

In Silico Screening Of Violacein As An Epidermal Growth Factor Receptor Inhibitor, Smitha S Bhat, Sindhu R, Shashanka K Prasad

International Journal of Health and Allied Sciences

EGFR is a key player in the signalling cascades of various kinds of cancers and tyrosine kinase inhibitors block EGFR signalling. Natural products have long been used as candidates for therapy in the management of cancer. Violacein, a bacterial pigment, has been known for its numerous biological applications such as antimicrobial, antileishmanial, antiviral, as well as antitumoral. Computational studies have concluded that it may have activity against cancers like pancreatic cancer, thyroid cancer, colorectal cancer, and endometrial cancer indicating its potential application as a broad range of anti-cancerous drug. This study aimed to perform the molecular docking of violacein with ...


In Silico Evaluation Of The Antimalarial Potential Of The Phytoconstituents Of The Azadirachta Indica Plant, Areh E.T., Atolani O., Kambizi L 2022 Department of Chemistry, Confluence University of Science and Technology, P.M.B. 1040, Osara, Kogi State, Nigeria

In Silico Evaluation Of The Antimalarial Potential Of The Phytoconstituents Of The Azadirachta Indica Plant, Areh E.T., Atolani O., Kambizi L

Al-Bahir Journal for Engineering and Pure Sciences

Background and Objectives: Malaria, a parasitic protozoan disease caused primarily by Plasmodium falciparum, has killed millions of people in Africa, particularly those with meager or no access to orthodox medical facilities and therapies. Extracts from the Azadirachta indica (neem) plant is believed to possess antimalaria properties among the locals that rely on herbs. Numerous in - vivo studies have suggested the antimalarial properties of neem extract and phytochemicals. This study employs an in - silico method through molecular docking techniques to provide insight while adding credence to the antimalarial potential of phytochemicals of neem plants as claimed in folkloric medicine.

Methods: – The ...


Preliminary Study Of Structural Changes Of Glucose-6-Phosphate Dehydrogenase Deficiency Variants, Naveen Eugene Louis, Muaawia Ahmed Hamza, Puteri Nur Sarah Diana Engku Baharuddin, Shamini Chandran, Nurriza Ab Latif, Mona Awad Alonazi, Khairul Bariyyah Abd Halim, Arjumand Warsy, Syazwani Itri Amran 2022 Universiti Teknologi Malaysia

Preliminary Study Of Structural Changes Of Glucose-6-Phosphate Dehydrogenase Deficiency Variants, Naveen Eugene Louis, Muaawia Ahmed Hamza, Puteri Nur Sarah Diana Engku Baharuddin, Shamini Chandran, Nurriza Ab Latif, Mona Awad Alonazi, Khairul Bariyyah Abd Halim, Arjumand Warsy, Syazwani Itri Amran

BioMedicine

Glucose-6-phosphate dehydrogenase (G6PD) deficiency is the most common enzyme deficiency disorder affecting over 400 million individuals worldwide. G6PD protects red blood cells (RBC) from the harmful effects of oxidative substances. There are more than 400 G6PD mutations, of which 186 variants have shown to be linked to G6PD deficiency by decreasing the activity or stability of the enzyme. Different variants manifest different clinical phenotypes which complicate comprehending the mechanism of the disease. In order to carry out computational approaches to elucidate the structural changes of different G6PD variants that are common to the Asian population, a complete G6PD monomer-ligand complex ...


Pharmacophore-Based Virtual Screening From Indonesian Herbal Database To Find Putative Selective Estrogen Receptor Degraders, Aisyah F. Prawiningrum, Rafika Indah Paramita, Linda Erlina 2022 Universitas Indonesia

Pharmacophore-Based Virtual Screening From Indonesian Herbal Database To Find Putative Selective Estrogen Receptor Degraders, Aisyah F. Prawiningrum, Rafika Indah Paramita, Linda Erlina

Indonesian Journal of Medical Chemistry and Bioinformatics

Most breast cancer cases are luminal subtypes which are estrogen receptor-sensitive or progesterone receptor-sensitive. Common treatments include surgery and adjuvant endocrine therapy by prescribing selective estrogen receptor degraders (SERD). SERD is a type of medication that inhibits estrogen receptor (ER) activity by degrading it, and as a result, downregulating it. The current FDA-approved SERD can only be administered through intramuscular injection. The aim of this study is to find orally non-toxic and bioavailable herbal alternatives of SERDs in Indonesian Herbal Database by doing virtual screening using LigandScout. The hit compounds were further analyzed using a molecular docking tool, AutoDock. Three ...


Analysis And Visualization Of Molecular Docking 2hi4 Protein, innas widiasti 2022 Universitas Indonesia

Analysis And Visualization Of Molecular Docking 2hi4 Protein, Innas Widiasti

Indonesian Journal of Medical Chemistry and Bioinformatics

The crystal structure of the human microsomal complex P450 1A2 with alpha-naphthoflavone, a cytochrome P450 (CYP) enzyme is particularly important, as it is abundant in the human liver and alters a more diverse xenobiotic array than any other group of metabolic enzymes. CYP1A2 is abundantly found in the liver and involved in the metabolism of about 10% of clinically used drugs metabolized by CYP enzymes. The current drug discovery and development mostly uses high-throughput screening (HTS). However, this regular method is time-consuming and costly. To address the issue, an advanced drug discovery and development method namely chemical compound database screening ...


Molecular Docking Of Vitamin D3 Receptor (Vdr) With Potential Herbal Substance As Ligand To Prevent Excessive Hair Loss In Menopausal Women, Aditya Parawangsa, Syailendra Karuna Sugito, Ariestiana Ayu Ananda Latifa, Nadya Dinda Safira, Shafa Ayuthaya, Raissa Rahmalia Az Zahra 2022 Universitas Indonesia

Molecular Docking Of Vitamin D3 Receptor (Vdr) With Potential Herbal Substance As Ligand To Prevent Excessive Hair Loss In Menopausal Women, Aditya Parawangsa, Syailendra Karuna Sugito, Ariestiana Ayu Ananda Latifa, Nadya Dinda Safira, Shafa Ayuthaya, Raissa Rahmalia Az Zahra

Indonesian Journal of Medical Chemistry and Bioinformatics

Hair loss is commonly found in menopausal women. Hair loss is one of the consequences of hormonal dynamics when a woman stops having menstrual cycle, which affect calcium and vitamin D level in the body. Although it is clear enough that hormonal adjustment is required, older people and another sociodemographic factor prefer herbal-based therapeutic rather than synthetic-based due to tradition and positive experience factors. This study is an in-silico study which aims to point out the possible ligand candidates that can work as Vitamin D Receptor (VDR) agonists. We perform molecular docking using Autodock version 4.2 with the criteria ...


Towards More Complete Metagenomic Analyses Through Circularized Genomes And Conjugative Elements, Benjamin R. Joris 2022 The University of Western Ontario

Towards More Complete Metagenomic Analyses Through Circularized Genomes And Conjugative Elements, Benjamin R. Joris

Electronic Thesis and Dissertation Repository

Advancements in sequencing technologies have revolutionized biological sciences and led to the emergence of a number of fields of research. One such field of research is metagenomics, which is the study of the genomic content of complex communities of bacteria. The goal of this thesis was to contribute computational methodology that can maximize the data generated in these studies and to apply these protocols human and environmental metagenomic samples.

Standard metagenomic analyses include a step for binning of assembled contigs, which has previously been shown to exclude mobile genetic elements, and I demonstrated that this phenomenon extends to all conjugative ...


Computational Study On The Effectiveness Of Flavonoids From Marsilea Crenata C. Presl As Potent Sirt1 Activators And Nfκb Inhibitors, Sri Rahayu, Sasangka Prasetyawan, Sri Widyarti, Mochammad Fitri Atho’illah, Gatot Ciptadi 2022 Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University,

Computational Study On The Effectiveness Of Flavonoids From Marsilea Crenata C. Presl As Potent Sirt1 Activators And Nfκb Inhibitors, Sri Rahayu, Sasangka Prasetyawan, Sri Widyarti, Mochammad Fitri Atho’Illah, Gatot Ciptadi

Karbala International Journal of Modern Science

Ovarian aging is a natural process in females, and it occurs due to an elevated ROS-induced inflammation caused by oxidative stress. SIRT-1 is a metabolic sensor that tightly regulates oxidative and inflammatory responses. However, this regulative function is antagonized by NFκB. Therefore, the objective of this study was to explore the pathways involved in aging and identify the flavonoid compounds from Marsilea crenata that might be useful as SIRT1 activators and NFκB inhibitors. The screening began with exploring the protein-protein interaction in the experimental process using BioGrid, and the role of the flavonoid was evaluated using STITCH. The interaction between ...


A Bacterial Microbiome Analysis Of Solarized Ginseng Garden Soils, Anka Colo 2022 Western University

A Bacterial Microbiome Analysis Of Solarized Ginseng Garden Soils, Anka Colo

Undergraduate Student Research Internships Conference

American ginseng (Panax quinquefolius) is a highly valued perennial crop grown for its roots during a four-year cultivation cycle. American ginseng is subject to ginseng replant disease (GRD) in which severe root rot develops in newly planted ginseng grown in a former ginseng garden. A common strategy to mitigating GRD is not available and techniques such as fumigation, fungicides, and biocontrol are ineffective, banned, or are slowly being phased out. Alternatively, soil solarization is a pre-plant technique used to treat soil to reduce disease inoculum and alter soil microbiomes. In summer 2019, a six-week soil solarization experiment was conducted in ...


Multigene Phylogeny Of Mushroom Genus Hohenbuehelia (Fungi = Pleurotaceae), Beau Claude Daigneault 2022 Western University

Multigene Phylogeny Of Mushroom Genus Hohenbuehelia (Fungi = Pleurotaceae), Beau Claude Daigneault

Undergraduate Student Research Internships Conference

A multigene phylogenetic study of mushroom genus Hohenbuehelia. Four gene loci (ITS, LSU, Tef1, RPB2) were examined, sequence data collected and available Genbank data was concatenated into a supermatrix alignment, with a RAxML phylogenetic tree as output.


Effect Of Cover Crops, Grazing And Tillage Practices On Soil Microbial Community Composition, Function, And Soil Health In East Central Mississippi Soybean Production System., Namita Sinha 2022 Mississippi State University

Effect Of Cover Crops, Grazing And Tillage Practices On Soil Microbial Community Composition, Function, And Soil Health In East Central Mississippi Soybean Production System., Namita Sinha

Theses and Dissertations

Integrating crop and livestock is being considered to improve soil health by carbon sequestration. A two-year study (2019-2021) at CPBES in Newton, MS was aimed to evaluate soil microbial diversity in the warm, humid regions, specifically southeastern USA. Amplicons targeting bacterial 16S rRNA genes and fungal ITS2 regions were sequenced. Taxonomic assignment and microbial diversity characterization were performed using QIIME2®. Soil fungal diversity showed significant differences (alpha diversity, p = 0.031 in yr. 2020 and beta diversity, p = 0.037 in yr. 2021). Canonical Correspondence Analysis (CCA) and Mantel test showed significant influence on fungal diversity due to carbon (r ...


Methods And Tools To Improve Performance Of Plant Genome Analysis, Drew Ferrell 2022 Mississippi State University

Methods And Tools To Improve Performance Of Plant Genome Analysis, Drew Ferrell

Theses and Dissertations

Multi -omics data analysis and integration facilitates hypothesis building toward an understanding of genes and pathway responses driven by environments. Methods designed to estimate and analyze gene expression, with regard to treatments or conditions, can be leveraged to understand gene-level responses in the cell. However, genes often interact and signal within larger structures such as pathways and networks. Complex studies guided toward describing dynamic genetic pathways and networks require algorithms or methods designed for inference based on gene interactions and related topologies. Classes of algorithms and methods may be integrated into generalized workflows for comparative genomics studies, as multi -omics ...


A Genomic Investigation Of Divergence Between Tuna Species, Pavel V. Dimens 2022 University of Southern Mississippi

A Genomic Investigation Of Divergence Between Tuna Species, Pavel V. Dimens

Dissertations

Effective management and conservation of marine pelagic fishes is heavily dependent on a robust understanding of their population structure, their evolutionary history, and the delineation of appropriate management units. The Yellowfin tuna (Thunnus albacares) and the Blackfin tuna (Thunnus atlanticus) are two exploited epipelagic marine species with overlapping ranges in the tropical and sub-tropical Atlantic Ocean. This work analyzed genome-wide genetic variation of both species in the Atlantic basin to investigate the occurrence of population subdivision and adaptive variation. A de novo assembly of the Blackfin tuna genome was generated using Illumina paired-end sequencing data and applied as a reference ...


The Role Of The Hypoxia-Inducible Factor 2 In Pancreatic Cancer: Mechanisms Of Tumor Immunosuppression And Intestinal Radioprotection, Carolina Garcia Garcia 2022 The Texas Medical Center Library

The Role Of The Hypoxia-Inducible Factor 2 In Pancreatic Cancer: Mechanisms Of Tumor Immunosuppression And Intestinal Radioprotection, Carolina Garcia Garcia

The University of Texas MD Anderson Cancer Center UTHealth Graduate School of Biomedical Sciences Dissertations and Theses (Open Access)

Pancreatic ductal adenocarcinoma (PDAC) is a devastating disease with dismal prognosis. The only curative option for patients is surgery, but over 80% of patients are not surgical candidates. Unfortunately, PDAC is resistant to the three remaining options. PDAC is characterized by a profoundly hypoxic and immunosuppressive stroma, which contributes to its therapeutic recalcitrance. Alpha-smooth muscle actin+ (αSMA+) cancer-associated fibroblasts (CAFs) are the most abundant stromal component, as well as mediators of stromal deposition. The hypoxia-inducible factors (HIF1 and HIF2) coordinate responses to hypoxia, yet, despite their known association to poor patient outcomes, their functions within the PDAC tumor microenvironment (TME ...


A Bioinformatics Analysis Of Microbial Diversity And Its Correlation With Human Lifestyle, Diet, And Health Variables, Alivia Ankrum, Kate Cooper 2022 University of Nebraska at Omaha

A Bioinformatics Analysis Of Microbial Diversity And Its Correlation With Human Lifestyle, Diet, And Health Variables, Alivia Ankrum, Kate Cooper

Theses/Capstones/Creative Projects

The abundant impact of microbiota on human physiology suggests a need for exploration into their impact on human health and disease. The American Gut Project (AGP) was established to aggregate microbiome sequencing data as well as health, diet, and lifestyle metadata. This study proposes to identify taxonomic species and build a phylogenetic tree representation from the AGP participant sample collection as well as find their respective alpha and beta diversity of all metadata variables based on patient questionnaire data. Additionally, this study will involve a chimeric sequence extraction from the 16S rRNA sequences of the AGP. The expected results are ...


The Effects Of Host-Like Environmental Signals And Gene Expression On Capsule Growth In Cryptococcus Neoformans, Yu Min Jung 2022 Washington University in St. Louis

The Effects Of Host-Like Environmental Signals And Gene Expression On Capsule Growth In Cryptococcus Neoformans, Yu Min Jung

McKelvey School of Engineering Theses & Dissertations

Cryptococcus neoformans is a fungal pathogen that causes cryptococcosis, a disease that kills almost 200,000 people worldwide each year. A unique feature of this deadly yeast is its polysaccharide capsule, which is known to be associated with its virulence. Here, we systematically explore the effects of all possible combinations of 4 capsule-inducing signals on gene expression, cell size, and capsule size. These signals are medium (YPD, DMEM or RPMI), temperature (30°C or 37°C), CO2 (room air or 5%), cAMP (0 mM or 20 mM), and pH buffer (HEPES/no HEPES). We explore the effects of exogenous ...


Population Genetics Of Populus Trichocarpa For Targeted Breeding As A Biofuel Crop, Cai John 2022 University of Tennessee, Knoxville

Population Genetics Of Populus Trichocarpa For Targeted Breeding As A Biofuel Crop, Cai John

Doctoral Dissertations

Populus trichocarpa (poplar) is a woody species native to the western U.S. and Canada. As a fast-growing crop, it has been under investigation by the Department of Energy as a resource for liquid biofuel production. Having recently expanded the collection of poplar whole-genome sequences so that it spans the entire natural species range, we have the novel opportunity to study adaptive responses across this range. This work starts with an initial proof of concept study in a well-studied portion of the species range that has complete whole-genome sequences and RNA expression. The completeness of these data allow robust validation ...


What I Talk About When I Talk About Integration Of Single-Cell Data, Yang Xu 2022 University of Tennessee, Knoxville

What I Talk About When I Talk About Integration Of Single-Cell Data, Yang Xu

Doctoral Dissertations

Over the past decade, single-cell technologies evolved from profiling hundreds of cells to millions of cells, and emerged from a single modality of data to cover multiple views at single-cell resolution, including genome, epigenome, transcriptome, and so on. With advance of these single-cell technologies, the booming of multimodal single-cell data creates a valuable resource for us to understand cellular heterogeneity and molecular mechanism at a comprehensive level. However, the large-scale multimodal single-cell data also presents a huge computational challenge for insightful integrative analysis. Here, I will lay out problems in data integration that single-cell research community is interested in and ...


Efficient Network Domination For Life Science Applications, Stephen K. Grady 2022 University of Tennessee, Knoxville

Efficient Network Domination For Life Science Applications, Stephen K. Grady

Doctoral Dissertations

With the ever-increasing size of data available to researchers, traditional methods of analysis often cannot scale to match problems being studied. Often only a subset of variables may be utilized or studied further, motivating the need of techniques that can prioritize variable selection. This dissertation describes the development and application of graph theoretic techniques, particularly the notion of domination, for this purpose. In the first part of this dissertation, algorithms for vertex prioritization in the field of network controllability are studied. Here, the number of solutions to which a vertex belongs is used to classify said vertex and determine its ...


Genome Evolution In The Salicaceae: Genetic Novelty, Horizontal Gene Transfer, And Comparative Genomics, Timothy Yates 2022 University of Tennessee, Knoxville

Genome Evolution In The Salicaceae: Genetic Novelty, Horizontal Gene Transfer, And Comparative Genomics, Timothy Yates

Doctoral Dissertations

Genome evolution is a powerful force which shapes genomes over time through processes like mutation, horizontal transfer, and sexual reproduction. Although questions which aim to explore genome evolution are broad, they are all understood through the discovery and comparison of genetic variation. For example, genetic diversity may explain differences in phenotypes, etiology of disease, and is essential for phylogenomic analysis. Recently, the democratization of next generation and third generation DNA sequencing technologies have allowed for genomics to produce large amounts of sequence data. This has facilitated the capture of genetic variation at species and population scales.

Populus and Salix are ...


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