Search Results - "Lamichhane, Tika Ram"
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Structural changes in thyroid hormone receptor-beta by T3 binding and L330S mutational interactions
Published in AIMS biophysics (01-01-2020)“…The point mutations like L330S in the ligand binding domain (LBD) of thyroid hormone receptor-beta (THR-β) make the structural changes as reflected by…”
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Heat conduction by thyroid hormone receptors
Published in AIMS biophysics (01-01-2018)“…Thyroid hormone receptors (THRs) together with hormone binding and dissociation are important in gene expressions. The heat conduction properties such as heat…”
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Identification of potential human pancreatic α-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis
Published in PloS one (16-03-2023)“…Human pancreatic α-amylase (HPA), which works as a catalyst for carbohydrate hydrolysis, is one of the viable targets to control type 2 diabetes. The…”
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Identification of lead inhibitors for 3CLpro of SARS-CoV-2 target using machine learning based virtual screening, ADMET analysis, molecular docking and molecular dynamics simulations
Published in RSC advances (12-09-2024)“…The SARS-CoV-2 3CLpro is a critical target for COVID-19 therapeutics due to its role in viral replication. We employed a screening pipeline to identify novel…”
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Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis
Published in PloS one (22-07-2024)“…The histone deacetylase 2 (HDAC2), an enzyme involved in gene regulation, is a potent drug target for the treatment of colon cancer. Phytocompounds having…”
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Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis
Published in Molecular simulation (23-07-2024)“…Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises from the pathogenic bacterium Mycobacterium tuberculosis (Mtb)…”
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Gamma-ray, fast neutron and ion shielding characteristics of low-density and high-entropy Mg–Al–Ti–V–Cr–Fe–Zr–Nb alloy systems using Phy-X/PSD and SRIM programs
Published in Heliyon (01-07-2023)“…This study aimed to assess the radiation shielding properties of ten low-density high-entropy alloys (LWHEAs) using Phy-X/PSD software to analyze various…”
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Evaluation of SARS-CoV-2 main protease and inhibitor interactions using dihedral angle distributions and radial distribution function
Published in Heliyon (01-10-2021)“…In order to evaluate the interactions between a potential drug candidate like inhibitor N3 and the residues in substrate binding site of SARS-CoV-2 main…”
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Echo dephasing and heat capacity from constrained and unconstrained dynamics of triiodothyronine nuclear receptor protein
Published in Journal of biological physics (01-03-2019)“…The objective of this study is to observe the echo feature curves, vibrational dephasing, and heat capacity of a protein–hormone system taking thyroid hormone…”
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Experimental FTIR characterization of kidney stones, DFT analysis of CaC2O4 and its interactions with lysozyme
Published in Bibechana (03-10-2024)“…Kidney stone is an alarming global disease due to its rising incidence and prevalence. FTIR spectroscopic analysis reveals that calcium oxalate is one of the…”
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Quantum chemical calculations on calcium oxalate and dolichin A and their binding efficacy to lactoferrin: An in silico study using DFT, molecular docking, and molecular dynamics simulations
Published in AIMS biophysics (01-03-2024)“…Lactoferrin, a member of the transferrin family, is one of the promoter proteins for calcium oxalate-type kidney stone formation. It exhibits a remarkable…”
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Constant velocity pulling and unfolding of thyroid hormone receptor by steered molecular dynamics
Published in Bibechana (01-01-2020)“…Unfolding pathways of T3 liganded thyroid hormone receptor (THRT3) can be studied by using the protocols of steered molecular dynamics (SMD). Theory of…”
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Analysis of second wave of COVID-19 cases in Nepal with a logistic model
Published in Asian Journal of Medical Sciences (01-10-2021)“…Background: COVID-19, caused by SARS-CoV-2, is a newly identified highly infectious disease. It has affected almost every country including Nepal causing a…”
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Molecular dynamics approach to the I431V mutational impact on thyroid hormone receptor-beta
Published in Bibechana (22-11-2018)“…The point mutations like I431V on thyroid hormone receptor-beta (THR-β) gene cause resistance to thyroid hormones (RTH) with the clinical diagnosis of elevated…”
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Radiation shielding properties of low-density Ti-based bulk metallic glass composites: a computational study
Published in Physica scripta (01-03-2023)“…Bulk metallic glasses (BMGs), a new class of structural and functional materials with unique physical and chemical features like high corrosion resistance,…”
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Identification of potential human pancreatic [alpha]-amylase inhibitors from natural products by molecular docking, MM/GBSA calculations, MD simulations, and ADMET analysis
Published in PloS one (16-03-2023)“…Human pancreatic [alpha]-amylase (HPA), which works as a catalyst for carbohydrate hydrolysis, is one of the viable targets to control type 2 diabetes. The…”
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Identification of catechin as main protease inhibitor of SARS-CoV-2 Omicron variant using molecular docking, molecular dynamics, PCA, DCCM, MM/GBSA and ADMET profiling
Published in Natural product research (02-11-2024)“…The Omicron variant of SARS-CoV-2 spreads more rapidly than other variants and can affect even vaccinated individuals. The Omicron variant main protease…”
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Investigation of naturally occurring radionuclides in selected medicinal plants and associated soils, and calculation of soil-to-plant transfer factors
Published in Journal of environmental radioactivity (01-12-2024)“…This study investigated the activity concentrations of 226Ra, 232Th, and 40K and their soil-to-plant transfer factors in some medicinal plants located in…”
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Constant velocity pulling and unfolding of thyroid hormone receptor by steered molecular dynamics
Published in Bibechana (01-01-2020)“…Unfolding pathways of T3 liganded thyroid hormone receptor (THRT3) can be studied by using the protocols of steered molecular dynamics (SMD). Theory of…”
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