Publications by authors named "Mahender Singh"

B0AT1 (SLC6A19) is a major sodium-coupled neutral amino acid transporter that relies on angiotensin converting enzyme 2 (ACE2) or collectrin for membrane trafficking. Despite its significant role in disorders associated with amino acid metabolism, there is a deficit of comprehensive structure-function understanding of B0AT1 in lipid environment. Herein, we have employed molecular dynamics (MD) simulations to explore the architectural characteristics of B0AT1 in two distinct environments: a simplified POPC bilayer and a complex lipid system replicating the native membrane composition.

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The squash species has been historically utilized by both animals and humans as a food source. It is an annual dicotyledonous vegetable known for its health benefits, including reducing the risk of various diseases, such as cancer, high blood pressure, diabetes, intestinal disorders, and atherosclerosis, in humans. However, the cultivation of this valuable crop is often challenged by diseases such as powdery mildew (PM), caused by the fungus .

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Article Synopsis
  • The cell wall of soybeans faces damage from polygalacturonases (PGs) produced by fungi, leading to disease and loss of quality.
  • Soybeans possess a resistance protein called polygalacturonases-inhibiting proteins (PGIPs) that bind to PGs, with specific mutations in PGIPs influencing their effectiveness against fungal infections.
  • Research using docking and molecular dynamics simulations reveals the structural interactions between gmPGIP and ssPG, providing insights for engineering soybean varieties that are more resistant to fungal attacks, potentially increasing crop yields.
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Cumulative global prevalence of the emergent monkeypox (MPX) infection in the non-endemic countries has been professed as a global public health predicament. Lack of effective MPX-specific treatments sets the baseline for designing the current study. This research work uncovers the effective use of known antiviral polyphenols against MPX viral infection, and recognises their mode of interaction with the target F13 protein, that plays crucial role in formation of enveloped virions.

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This present study aimed to assess the predictive significance of two systemic inflammatory markers, the neutrophilic to lymphocytic ratio (NLR) and platelet to lymphocytic ratio (PLR), in evaluating the prognosis of individuals. The research involved 47 patients diagnosed with head and neck squamous cell carcinoma, all of whom were histo-pathologically confirmed and aged over 18 years. The patients were monitored every 6 months for a period of 18 months.

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Chronic burn wounds are frequently characterised by a prolonged and dysregulated inflammatory phase that is mediated by over-activation of NF-κB p65. Synthetic wound healing drugs used for treatment of inflammation are primarily associated with several shortcomings which reduce their therapeutic index. In this scenario, phytoconstituents that exhibit multifaceted biological activities including anti-inflammatory effects have emerged as a promising therapeutic alternative.

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A selenonium organic counter ion has been used in polyoxometalate chemistry to develop a new aryl selenonium polyoxometalate (POM) hybrid, and its photocatalytic properties have been explored in comparison with an aryl sulfonium POM-hybrid counterpart for the first time. The chalcogenonium counterions, namely, methyldiphenylsulfonium trifluoromethane sulfonate (MDPST) and methyldiphenylselenonium trifluoromethane sulfonate (MDPSeT), and their octamolybdate ([MoO]) hybrids, 1 and 2, with the general formula (CHX)[MoO] (where X = S for 1 and Se for 2) were synthesized and characterized. Hybrids 1 and 2 vary in their chalcogenonium cationic center (S Se), which enabled a direct comparison of their photocatalytic properties as a function of the cationic center.

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Background: Segmentation and morphometric measurement of brain tissue and regions from non-invasive magnetic resonance images have clinical and research applications. Several software tools and models have been developed by different research groups which are increasingly used for segmentation and morphometric measurements. Variability in results has been observed in the imaging data processed with different neuroimaging pipelines which have increased the focus on standardization.

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Advances in structural biology have bestowed insights into the pleiotropic effects of neurokinin 1 receptors (NK1R) in diverse patho-physiological processes, thereby highlighting the potential therapeutic value of antagonists directed against NK1R. Herein, we investigate the mode of antagonist recognition to discern the obscure atomic facets germane for the function and molecular determinants of NK1R. To commence discernment of potent antagonists and the conformational changes in NK1R, induced upon antagonist binding, state-of-the-art classical all-atoms molecular dynamics (MD) simulations in lipid mimetic bilayers have been utilized.

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The recent emergence of novel severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing the coronavirus disease (COVID-19) has become a global public health crisis, and a crucial need exists for rapid identification and development of novel therapeutic interventions. In this study, a recurrent neural network (RNN) is trained and optimized to produce novel ligands that could serve as potential inhibitors to the SARS-CoV-2 viral protease: 3 chymotrypsin-like protease (3CL). Structure-based virtual screening was performed through molecular docking, ADMET profiling, and predictions of various molecular properties were done to evaluate the toxicity and drug-likeness of the generated novel ligands.

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The re-emergence of monkeypox (MPX), in the era of COVID-19 pandemic is a new global menace. Regardless of its leniency, there are chances of MPX expediting severe health deterioration. The role of envelope protein, F13 as a critical component for production of extracellular viral particles makes it a crucial drug target.

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Monkeypox virus (MPXV) outbreak is a serious public health concern that requires international attention. P37 of MPXV plays a pivotal role in DNA replication and acts as one of the promising targets for antiviral drug design. In this study, we intent to screen potential analogs of existing FDA approved drugs of MPXV against P37 using state-of-the-art machine learning and computational biophysical techniques.

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The Small Multidrug Resistance efflux pump protein KpnE, plays a pivotal role in multi-drug resistance in . Despite well-documented study of its close homolog, EmrE, from , the mechanism of drug binding to KpnE remains obscure due to the absence of a high-resolution experimental structure. Herein, we exclusively elucidate its structure-function mechanism and report some of the potent inhibitors through drug repurposing.

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Schizothorax plagiostomus, commonly known as snow trout, is a popular food fish found in parts of Central Asia and the Indo-Himalayan region. Despite such a broad range of distribution and potential financial value, it is a highly neglected cold-water ichthyofauna. Furthermore, an alarming decline in Schizothoracine population has been reported in the recent past due to climate change and uncontrolled anthropogenic interference.

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Article Synopsis
  • - Extended-spectrum beta-lactamase (ESBL) producing Enterobacteriaceae poses a significant global health risk as these enzymes reduce the effectiveness of common antibiotics, necessitating the discovery of new inhibitors.
  • - The study focused on two specific enzymes, CTX-M-15 and CTX-M-3, screening two thousand phyto-compounds and identifying four promising candidates (catechin gallate, silibinin, luteolin, uvaol) for further analysis.
  • - Among these, silibinin was found to effectively inhibit beta-lactamase enzymes, showing potential as a lead compound for future drug development, especially when used in conjunction with cefotaxime for enhanced antibacterial activity.
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Precise estimation of genome size (GS) is vital for various genomic studies, such as deciding genome sequencing depth, genome assembly, biodiversity documentation, evolution, genetic disorders studies, duplication events etc. Animal Genome Size Database provides GS of over 2050 fish species, which ranges from 0.35 pg in pufferfish (Tetraodon nigroviridis) to 132.

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Background: The classification of the sub-family Schizothoracinae has been debatable due to the overlap in morphological characters. There are discrepancies between classical taxonomy and molecular taxonomy, as well. In the present study, mitochondrial genes CO-I and Cyt b were sequenced to elucidate the phylogenetic status of three species of the genus Schizothorax.

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Article Synopsis
  • The construction of a physical chromosome map for magur is essential for tasks like positional cloning and gene identification, aiding in advances in molecular breeding and genome understanding.
  • The study utilized bacterial artificial chromosome (BAC) clones and their end sequences to perform bioinformatics analysis, leading to the identification of 36 key clones related to genes.
  • The successful mapping of these clones to 16 out of 25 magur chromosome pairs enables better chromosome identification and will contribute to a more detailed understanding of the species' genetic traits and evolution in comparison to related fish species.
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Dichromate (CrO) ion having chromium in its +6 oxidation state is a carcinogen and a potential threat to humans and aquatic life. The photocatalytic reduction of toxic Cr(VI) species into less toxic Cr(III) is an important target in heterogeneous catalysis. In this work, the catalytic activities of a series of Keggin cluster-based aryl sulfonium polyoxometalate hybrids, (FPDS)[PMoO] (), (FPDS)[PWO] (), (FPDS)[SiMoO] (), and (FPDS)[SiWO] (), toward the photocatalytic reduction of Cr(VI) have been analyzed and compared.

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The pterygopalatine fossa (PPF) is a challenging space and pathological processes in this anatomical space are uncommon. This report presents a case of glomus tumor right PPF in a 65 years old female patient who underwent tumor removal by endoscopic transnasal-transmaxillary approach with preoperative selective embolization of the right internal maxillary artery.

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COVID-19 pandemic has emerged as a global threat with its highly contagious and mutating nature. Several existing antiviral drugs has been worked on, without proper results and meanwhile the virus is mutating rapidly to create more infectious variant. In order to find some alternatives, phytocompounds can be opted as good one.

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Myxosporeans are well-known parasites infecting food fishes in fresh and marine water around the globe. Grass carp ), a freshwater food fish commonly cultured in India with has significant economic importance. Herein, the study focuses on the description of a new myxosporean species, sp.

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Fluctuation in water temperature can create thermal stress, which may impact many aspects of fish life, such as survival, growth, reproduction, disease occurrence etc. The endangered catfish, Clarias magur, has been reported to survive at higher thermal stress, even though the exact mechanism is unknown. The genes coding for Nuclear protein 1 (Nupr1) and Parkin E3 ubiquitin protein ligase (Park2) have been reported to protect cells from stress-induced damage and death.

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Background: Explorations of the Kaladan River of Mizoram, India during the last decade have given a large number of new species. Integrative taxonomy, when used at the time of discovery of new species, can correlate the morphological characters with the species-specific DNA signatures and ameliorate the process of species identification. Based on this approach, Amblyceps hmolaii sp.

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Modulating the photocatalytic properties of polyoxometalate-organic hybrids through counterion substitution is a less explored concept. In this study, a new series of aromatic sulfonium counterions (ASCs) having the general formula X-CH-S(Me), where X represents different functional substituents such as -H, -Cl, -Me, and -CHO at the -position of the sulfonium moiety on a benzene ring, have been used for fine-tuning the optical bandgaps and adsorption properties of octamolybdate [MoO] hybrids for photocatalytic dye degradation applications. The photodegradation of rhodamine B (RhB) is used as a model reaction, which follows pseudo-first-order kinetics exhibiting counterion-dependent degradation rate constants.

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