1,722,983 research outputs found
Structural and dynamical insights on HLA-DRB1: peptide complexes which confer resistance and susceptibility to multiple sclerosis in sardinia: a molecular dynamics simulation study
No full textHandbook of DNA Forensic Applications and Interpretation /
No full textThis handbook covers tested and proven DNA forensic testing methodologies, forensic bioinformatics techniques, case studies and current forensic legal framework for investigation of variety of crimes and provides a clinching evidence for speedy justice. DNA testing is widely used for forensic purposes and is changing the paradigm of (crime) investigation. The book contains chapters on usage of ultramodern DNA collection kits, presents era evidence collection and preservation, high-end DNA sample analysis in laboratory, DNA legislation, expert evidences, challenging and successful case studies, data generation and application of AI and IoT techniques for DNA data analysis, DNA databanks and training manpower to facilitate timely reporting to the requesting agencies. This handbook equips and enables police, investigators and crime analysis laboratories with knowhow of high-end tools, procedures and techniques to link or exclude a criminal to a crime. It is expected that this will be used by first responders, police, forensic analysts, judiciaries, evidence handlers and students and scholars of criminology and forensic sciences worldwide. The intention to write this handbook is to make DNA technology and its importance reach every common man and professional for correctly using it as a tool as and when required. This is quite evident that awareness of DNA technology has increased at a reasonable pace. Courts and investigating agencies are convinced and confident with its accuracy, reliability and unmatched peace delivered by various techniques of DNA fingerprinting and DNA profiling
Maize rhizosphere priming: field estimates using C-13 natural abundance
No full textRoot-mediated changes in soil organic matter (SOM) decomposition, termed rhizosphere priming effects (RPE), play crucial roles in the global carbon (C) cycle, but their mechanisms and field relevance remain ambiguous. We hypothesize that nitrogen (N) shortages may intensify SOM decomposition in the rhizosphere because of increase of fine roots and rhizodeposition. RPE and their dependence on N-fertilization were studied using a C-3-to-C-4 vegetation change. N-fertilized and unfertilized soil cores, with and without maize, were incubated in the field for 50 days. Soil CO2 efflux was measured, partitioned for SOM- and root-derived CO2, and RPE was calculated. Plant biomass, microbial biomass C (MBC) and N (MBN), and enzyme activities (beta-1,4-glucosidase; N-acetylglucosaminidase; L-leucine aminopeptidase) were analyzed. Roots enhanced SOM mineralization by 35 % and 126 % with and without N, respectively. This was accompanied by higher specific root-derived CO2 in unfertilized soils. MBC, MBN and enzyme activities increased in planted soils, indicating microbial activation, causing positive RPE. N-fertilization had minor effects on MBC and MBN, but it reduced beta-1,4-glucosidase and L-leucine aminopeptidase activities under maize through lower root-exudation. In contrast, N-acetylglucosaminidase activity increased with N-fertilization in planted and unplanted soils. This study showed the field relevance of RPE and confirmed that, despite higher root biomass, N availability reduces RPE by lowering root and microbial activity
Exploring TEAD2 as a drug target for therapeutic intervention of cancer: a multi-computational case study
Full text linkTranscriptional enhanced associate domain (TEAD) is a family of transcription factors that plays a significant role during embryonic developmental processes, and its dysregulation is responsible for tumour progression. TEAD is considered as druggable targets in various diseases, namely cancer, cardiovascular diseases and neurodegenerative disorders. Previous structural studies revealed the importance of the central hydrophobic pocket of TEAD as a potential target for small-molecule inhibitors and demonstrated flufenamic acid (FLU) (a COX-2 enzyme inhibitor) to bind and inhibit TEAD2 functions. However, to date, no drug candidates that bind specifically to TEAD2 with high selectivity and efficacy have been developed or proposed. Within this framework, we present here a case study where we have identified potential TEAD2 inhibitor candidates by integrating multiple computational approaches. Among the candidates, the top two ranked compounds ZINC95969481 (LG1) which is a fused pyrazole derivative and ZINC05203789 (LG2), a fluorene derivative resulted in much favourable binding energy scores than the reference ligand, FLU. The drug likeliness of the best compounds was also evaluated in silico to ensure the bioavailability of these compounds particularly LG1 as compared to FLU thus providing a strong rationale for their development as leads against TEAD. Molecular dynamics simulations results highlighted the role of key residues contributing to favourable interactions in TEAD2-LG1 complex with much favourable interaction and binding free energy values with respect to the reference compound. Altogether, this study provides a starting platform to be more exploited by future experimental research towards the development of inhibitors against TEAD, a persuasive strategy for therapeutic intervention in cancer treatment
Electronic and optical properties of chromophores from hexeneuronic acids
No full textAbstract: We report a systematic computational investigation on the electronic and optical properties of chromophores derived from hexeneuronic acids (HexA). In particular, we focus on five chemical structures, which account up to 90% of HexaA-derived chromophores. We performed all-electrons density functional theory (DFT) and time dependent DFT (TDDFT) calculations with a localized Gaussian basis set and the hybrid exchange correlation functional B3LYP. We quantified key molecular properties relevant as electron affinities, ionization energies, fundamental gaps, optical absorption spectra, and exciton binding energies. Furthermore, we modeled the HexA chromophores in the presence of peroxide (H 2 O 2 ) solvent and evaluated the changes in the optical properties due to the solvent. Altogether, our results provide a complete description of molecular, electronic and optical properties of HexA derived chromophores, which can be useful to understand their role in bleaching mechanisms and also their potential application as organic conductors
Dynamical footprint of cross-reactivity in a human autoimmune T-cell receptor
Full text linkThe present work focuses on the dynamical aspects of cross-reactivity between myelin based protein (MBP) self-peptide and two microbial peptides (UL15, PMM) for Hy.1B11 T-cell receptor (TCR). This same TCR was isolated from a patient suffering from multiple sclerosis (MS). The study aims at highlighting the chemical interactions underlying recognition mechanisms between TCR and the peptides presented by Major Histocompatibility Complex (MHC) proteins, which form a crucial component in adaptive immune response against foreign antigens. Since the ability of a TCR to recognize different peptide antigens presented by MHC depends on its cross-reactivity, we used molecular dynamics methods to obtain atomistic detail on TCR-peptide-MHC complexes. Our results show how the dynamical basis of Hy.1B11 TCR's cross-reactivity is rooted in a similar bridging interaction pattern across the TCR-peptide-MHC interface. Our simulations confirm the importance of TCR CDR3α E98 residue interaction with MHC and a predominant role of P6 peptide residue in MHC binding affinity. Altogether, our study provides energetic and dynamical insights into factors governing peptide recognition by the cross-reactive Hy.1B11 TCR, found in MS patient
FIGURE 1 in A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India
No full textFIGURE 1. Protohyale covelongensis sp. nov., male holotype (ZSI/MBRC/D1-694), 11.07 mm, Covelong, Tamil Nadu State, Chennai, India.Published as part of Raut, Shrutika, Prakash, Sanjeevi, Arjunan, Vinuganesh & Kumar, Amit, 2022, A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India, pp. 563-574 in Zootaxa 5205 (6) on page 565, DOI: 10.11646/zootaxa.5205.6.4, http://zenodo.org/record/731874
FIGURE 2 in A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India
No full textFIGURE 2. Protohyale covelongensis sp. nov., male paratype (ZSI/MBRC/D1-695), 11.6 mm, Covelong, Tamil Nadu State, India.Published as part of Raut, Shrutika, Prakash, Sanjeevi, Arjunan, Vinuganesh & Kumar, Amit, 2022, A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India, pp. 563-574 in Zootaxa 5205 (6) on page 567, DOI: 10.11646/zootaxa.5205.6.4, http://zenodo.org/record/731874
FIGURE 4 in A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India
No full textFIGURE 4. Protohyale covelongensis sp. nov., male paratype, 11.6 mm, Covelong, Tamil Nadu State, India. ZSI/MBRC/D1-695Published as part of Raut, Shrutika, Prakash, Sanjeevi, Arjunan, Vinuganesh & Kumar, Amit, 2022, A new species of the genus Protohyale Bousfield & Hendrycks, 2002 (Crustacea, Amphipoda, Hyalidae) from Covelong, Chennai, India, pp. 563-574 in Zootaxa 5205 (6) on page 569, DOI: 10.11646/zootaxa.5205.6.4, http://zenodo.org/record/731874
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