20 hasil untuk "Gupta, Prashant Kumar"
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Ligand and interfacial dynamics in a homodimeric hemoglobin
The structural dynamics of dimeric hemoglobin (HbI) from Scapharca inaequivalvis in different ligand-binding states is studied from atomistic simulations on the μs time scale. The intermediates are between the fully ligand-bound (R) and ligand-free (T) states. Tertiary structural changes, such as…
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Origin of Catalysis by Nitroalkane Oxidase
The rate of proton abstraction of the carbon acid nitroethane by Asp402 is accelerated by a factor of 10(8) in the enzyme nitroalkane oxidase (NAO) relative to that by the organic base acetate ion in water. The Cα proton of nitroalkanes is known to exhibit an abnormal correlation between its…
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Ayurveda and in silico Approach: A Challenging Proficient Confluence for Better Development of Effective Traditional Medicine Spotlighting Network Pharmacology
Coalescence of traditional medicine Ayurveda and in silico technology is a rigor for supplementary development of future-ready effective traditional medicine. Ayurveda is a popular traditional medicine in South Asia, emanating worldwide for the treatment of metabolic disorders and chronic illness…
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Proposed clinical algorithm for hematinic bhasmas selection for Ayurvedic pediatric care
Ayurveda has unique and relevant methods in nosology, symptomatology, and drug selection. These methods need a novel and effective way of presentation for convenient comprehension and implementation. ‘Clinical algorithms’ is one such way, wherein a large amount of data is simplified, conceptual…
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Stability trends in carbocation intermediates stemming from germacrene A and hedycaryol
In the current work, we analyzed the origin of difference in stabilities among the germacrene A and hedycaryol-derived carbocations. This study focused on twelve hydrocarbons derived from germacrene A and twelve from hedycaryol, which can be divided into three groups: four molecules containing 6-6…
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Fetus in Fetu in an Adult Female and Brief Review of Literature
Fetus in fetu (FIF) is a very rare condition in which malformed fetus is found within the body of a living twin, most commonly within the retroperitoneum. It is a parasitic fetal twin of a diamniotic, monozygotic type. It should be differentiated from teratoma by the presence of organized vertebral…
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Heterorhabditis and Photorhabdus Symbiosis: A Natural Mine of Bioactive Compounds
Phylum Nematoda is of great economic importance. It has been a focused area for various research activities in distinct domains across the globe. Among nematodes, there is a group called entomopathogenic nematodes, which has two families that live in symbiotic association with bacteria of genus…
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A rare case of Creutzfeldt‐Jakob disease reported from Nepal
Creutzfeldt‐Jakob disease, though rare, should be considered in the clinical picture of rapidly progressive dementia and absence of verbal response as evident in our case despite the absence of typical radiological picture.
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Reversible Wetting Transition of Water from Hydrophilic to Superhydrophilic State with UV-Ozone- and Ar-Plasma-Exposed Nanoporous Alumina Membranes: Microcooling, Sensing, and Filtering Applications
[Image: see text] The hydrophilic–superhydrophilic transition dynamics of water on the multifunctional nanoporous anodic alumina (NAA) membranes of various pore lengths (0.03–5 μm) fabricated by the acid anodization process is demonstrated. The original pristine alumina surfaces were found to be in…
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Carotid Intima-media Thickness in Patients with Non-alcoholic Fatty Liver Disease Attending a Tertiary Care Center: A Descriptive Cross-sectional Study
INTRODUCTION: Non-alcoholic fatty liver disease is fatty infiltration of the liver in the absence of other causes of steatosis. It is strongly associated with central adiposity, high body mass index, insulin resistance states, hypertension, hyperlipidemia which are features of metabolic syndrome…
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Deciphering the multi-scale mechanism of herbal phytoconstituents in targeting breast cancer: a computational pharmacological perspective
Breast Cancer (BC) is the most common cause of cancer-associated deaths in females worldwide. Despite advancements in BC treatment driven by extensive characterization of its molecular hallmarks, challenges such as drug resistance, tumor relapse, and metastasis persist. Therefore, there is an…
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VWD domain stabilization by autocatalytic Asp‐Pro cleavage
Domains known as von Willebrand factor type D (VWD) are found in extracellular and cell‐surface proteins including von Willebrand factor, mucins, and various signaling molecules and receptors. Many VWD domains have a glycine‐aspartate‐proline‐histidine (GDPH) amino‐acid sequence motif, which is…
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CHARMM-GUI EnzyDocker for Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes
[Image: see text] Enzymes play crucial roles in all biological systems by catalyzing a myriad of chemical reactions. These reactions range from simple one-step processes to intricate multistep cascades. Predicting mechanistically appropriate binding modes along a reaction pathway for substrate…
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Therapeutic potential of Andrographis paniculata against Monkeypox virus targets—a computational insight
Monkeypox, a viral zoonotic disease caused by the monkeypox virus (MPXV), has recently become a significant global health threat due to increased human-to-human transmission. As of November 2023, the Mpox outbreak had impacted 116 countries worldwide, with a total of 92,783 confirmed cases and 171…
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The initial dynamics of product release in terpene synthases—The case of CotB2
Although the enzymatic mechanisms of terpene synthases have been extensively characterized through experimental and computational studies, the atomistic details underlying the product release process have remained elusive. In this study, we present the first atomistic simulations of the initial…
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Bi-metallic electrochemical deposition on 3D pyrolytic carbon architectures for potential application in hydrogen evolution reaction
3D printing has emerged as a highly efficient process for fabricating electrodes in hydrogen evolution through water splitting, whereas metals are the most popular choice of materials in hydrogen evolution reactions (HER) due to their catalytic activity. However, current 3D printing solutions face…
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Prevalence of depression and anxiety among school going adolescents of Delhi: A cross-sectional study
INTRODUCTION: According to UNICEF, among adolescents’ mental disorders, depression and anxiety account for 42.9% of cases. As per the National Mental Health Survey (NMHS) (2015-2016) of India; the Prevalence of Depressive Episodes and Recurrent Depressive Disorder and Phobic anxiety disorder among…
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Scientific rationale of Indian AYUSH Ministry advisory for COVID-19 prevention, prophylaxis, and immunomodulation
The current outbreak of COVID-19 is caused by the SARS-CoV-2 virus that has affected > 210 countries. Various steps are taken by different countries to tackle the current war-like health situation. In India, the Ministry of AYUSH released a self-care advisory for immunomodulation measures during…
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India’s journey in mainstreaming Ayush in primary health care—from tradition to integration
INTRODUCTION: India has systematically integrated Indian traditional medicine systems Ayurveda, Yoga, Unani, Siddha, Sowa-rigpa including Homeopathy —collectively known as ‘Ayush’ into its public healthcare delivery. Since upgrading the Department of Ayush to a dedicated Ministry of Ayush in the…