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Showing papers by "North Eastern Hill University published in 2021"


Journal ArticleDOI
TL;DR: At the pandemic's 1-year mark, current information on SARS-CoV-2 origin and biology, and advances in the development of therapeutics are summarized.

135 citations


Journal ArticleDOI
TL;DR: In this article, the authors considered the power-law form of the cosmological model and analyzed its behavior at both the background and perturbation level, finding that the effective evolution of the model is the same as that of the CDM model for any value of n −1.
Abstract: The present work studies one of Einstein's alternative formulations based on the nonmetricity scalar $Q$ generalized as $f(Q)$ theory. More specifically, we consider the power-law form of $f(Q)$ gravity, i.e., $f(Q)=Q+\ensuremath{\alpha}{Q}^{n}$. Here, we analyze the behavior of the cosmological model at the background and perturbation level. Using the dynamical system analysis, at the background level, we find the effective evolution of the model is the same as that of the $\mathrm{\ensuremath{\Lambda}}\mathrm{CDM}$ for $|n|l1$. Interestingly, the geometric component of the theory solely determined the late-time acceleration of the Universe. We also examine the integrability of the model by employing the method of singularity analysis. In particular, we find the conditions under which field equations pass the Painlev\'e test and hence possess the Painlev\'e property. While the equations pass the Painlev\'e test in the presence of dust for any value of $n$, the test is valid after the addition of radiation fluid only for $nl1$. Finally, at the perturbation level, the behavior of matter growth index signifies a deviation of the model from the $\mathrm{\ensuremath{\Lambda}}\mathrm{CDM}$ even for $|n|l1$.

105 citations


Journal ArticleDOI
TL;DR: In this paper, the authors showed that the moderate increase in ROS levels in the flavonoid-treated groups correspond with higher PTEN levels and lowered Akt levels leading to a higher occurrence of autophagy.
Abstract: Autophagy causes the breakdown of damaged proteins and organelles to their constituent components. The phosphatidylinositol 3-kinase (PI3K) pathway played an important role in regulating the autophagic response of cells in response to changing reactive oxygen species (ROS) levels. The PI3K α catalytic subunit inhibits autophagy, while its β catalytic subunit promotes autophagy in response to changes in ROS levels. The downstream Akt protein acts against autophagy initiation in response to increases in ROS levels under nutrient-rich conditions. Akt acts by activating a mechanistic target of the rapamycin complex 1 (mTORC1) and by arresting autophagic gene expression. The AMP-activated protein kinase (AMPK) protein counteracts the Akt actions. mTORC1 and mTORC2 inhibit autophagy under moderate ROS levels, but under high ROS levels, mTORC2 can promote cellular senescence via autophagy. Phosphatase and tensin homolog (PTEN) protein are the negative regulators of the PI3K pathway, and it has proautophagic activities. Studies conducted on cells treated with flavonoids and ionizing radiation showed that the moderate increase in ROS levels in the flavonoid-treated groups corresponded with higher PTEN levels and lowered Akt levels leading to a higher occurrence of autophagy. In contrast, higher ROS levels evoked by ionizing radiation caused a lowering of the incidence of autophagy.

83 citations


Journal ArticleDOI
TL;DR: In this paper, the authors highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery.
Abstract: The recent outbreak of the deadly coronavirus disease 19 (COVID-19) pandemic poses serious health concerns around the world. The lack of approved drugs or vaccines continues to be a challenge and further necessitates the discovery of new therapeutic molecules. Computer-aided drug design has helped to expedite the drug discovery and development process by minimizing the cost and time. In this review article, we highlight two important categories of computer-aided drug design (CADD), viz., the ligand-based as well as structured-based drug discovery. Various molecular modeling techniques involved in structure-based drug design are molecular docking and molecular dynamic simulation, whereas ligand-based drug design includes pharmacophore modeling, quantitative structure-activity relationship (QSARs), and artificial intelligence (AI). We have briefly discussed the significance of computer-aided drug design in the context of COVID-19 and how the researchers continue to rely on these computational techniques in the rapid identification of promising drug candidate molecules against various drug targets implicated in the pathogenesis of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The structural elucidation of pharmacological drug targets and the discovery of preclinical drug candidate molecules have accelerated both structure-based as well as ligand-based drug design. This review article will help the clinicians and researchers to exploit the immense potential of computer-aided drug design in designing and identification of drug molecules and thereby helping in the management of fatal disease.

69 citations


Journal ArticleDOI
22 Jan 2021-iScience
TL;DR: Using a rational ligand-based interface design complemented with mutational mapping, the authors generated a total of 100,000 mutations and provided insight into the functional outcomes of mutations in the remdesivir-binding site in nsp12 subunit of RdRp.

60 citations


Journal ArticleDOI
TL;DR: In this paper, a comprehensive database of Tartary buckwheat genomic variation based on whole-genome resequencing of 510 germplasms was reported, which indicated that two independent domestication events occurred in southwestern and northern China.
Abstract: Tartary buckwheat (Fagopyrum tataricum) is a nutritionally balanced and flavonoid-rich crop plant that has been in cultivation for 4000 years and is now grown globally. Despite its nutraceutical and agricultural value, the characterization of its genetics and its domestication history is limited. Here, we report a comprehensive database of Tartary buckwheat genomic variation based on whole-genome resequencing of 510 germplasms. Our analysis suggests that two independent domestication events occurred in southwestern and northern China, resulting in diverse characteristics of modern Tartary buckwheat varieties. Genome-wide association studies for important agricultural traits identify several candidate genes, including FtUFGT3 and FtAP2YT1 that significantly correlate with flavonoid accumulation and grain weight, respectively. We describe the domestication history of Tartary buckwheat and provide a detailed resource of genomic variation to allow for genomic-assisted breeding in the improvement of elite cultivars.

56 citations


Journal ArticleDOI
TL;DR: In this article, the hydrogen storage capacity of Boron Nitride nanosheet has been performed by using density functional theory (DFT) and all the structural and electronic properties of a monolayer BN nanosheets are in well agreement with the previously reported results.

51 citations


Journal ArticleDOI
TL;DR: How MD simulation has been explored by the scientific community to accelerate and guide translational research on SARS-CoV-2 in the past year is discussed and future research directions for researchers are considered, where MD simulations can help fill the existing gaps in COVID-19 research.
Abstract: The COVID-19 pandemic has emerged as a global medico-socio-economic disaster. Given the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate suggestions for rapidly deployable therapeutic options, including drug repurposing and repositioning strategies. Molecular dynamics (MD) simulations have provided the opportunity to make rational scientific breakthroughs in a time of crisis. Advancements in these technologies in recent years have become an indispensable tool for scientists studying protein structure, function, dynamics, interactions, and drug discovery. Integrating the structural data obtained from high-resolution methods with MD simulations has helped in comprehending the process of infection and pathogenesis, as well as the SARS-CoV-2 maturation in host cells, in a short duration of time. It has also guided us to identify and prioritize drug targets and new chemical entities, and to repurpose drugs. Here, we discuss how MD simulation has been explored by the scientific community to accelerate and guide translational research on SARS-CoV-2 in the past year. We have also considered future research directions for researchers, where MD simulations can help fill the existing gaps in COVID-19 research.

47 citations


Journal ArticleDOI
TL;DR: In this article, the authors present atomistic insights into the mechanism underlying membrane fusion inhibition of SARS-CoV-2 by arbidol and propose that the binding of arbidolin induces structural rigidity in the viral glycoprotein, thus restricting the conformational rearrangements associated with membrane fusion and virus entry.

38 citations


Journal ArticleDOI
TL;DR: In this paper, the authors quantify variations in biomass C and soil organic carbon (SOC) stocks in the major agroforestry practices along climatic zones and altitudinal gradients, and provide projections of the C sequestration potential in areas that are highly suitable for agro-forestry in India.

37 citations


Journal ArticleDOI
TL;DR: In this article, the authors examined the importance of various environmental variables in predicting carbon stock in biomass and soils of the Indian Himalayan Region (IHR) and found that the relationship between environmental variables (altitude, latitude, precipitation, and temperature) and carbon stock was not significantly correlated.


Journal ArticleDOI
TL;DR: In this article, the authors synthesized pure CuO and Cu2O nanoparticles by sol-gel method for possible applications in photovoltaic or energy storage devices, where the broad and visible emission peaks in the photoluminescence spectra are associated with the superposition of various defects present in the corresponding CuO/Cu2O nanostructures.

Journal ArticleDOI
TL;DR: The synthesis of AgNPs using green tea extract and its constituent polyphenols showed significant antibacterial, anticancer and protein-binding properties, and might offer new opportunities having implications for nanomedicine and nanodiagnostics.

Journal ArticleDOI
14 Jul 2021-PLOS ONE
TL;DR: In this paper, the authors focused on understanding the probable mechanisms underlying the anticancer activity of Ficus carica plant extracts by molecular docking and dynamic simulation approaches and evaluated the drug-likeness of the active constituents of the plant and explored its binding affinity with selected anticancer drug target receptors.
Abstract: Ficus carica L., commonly known as fig, has been used in traditional medicine for metabolic disorders, cardiovascular diseases, respiratory diseases and cancer. Various bioactive compounds have been previously isolated from the leaves, fruit, and bark, which have different pharmacological properties, but the anticancer mechanisms of this plant are not known. In the current study we focused on understanding the probable mechanisms underlying the anticancer activity of F. carica plant extracts by molecular docking and dynamic simulation approaches. We evaluated the drug-likeness of the active constituents of the plant and explored its binding affinity with selected anticancer drug target receptors such as cyclin-dependent kinase 2 (CDK-2), cyclin-dependent kinase 6 (CDK-6), topoisomerase-I (Topo I), topoisomerase-II (Topo II), B-cell lymphoma 2 (Bcl-2), and vascular endothelial growth factor receptor 2 (VEGFR-2). In silico toxicity studies revealed that thirteen molecules out of sixty-eight major active compounds in the plant extract have acceptable drug-like properties. Compound 37 (β-bourbonene) has a good binding affinity with the majority of drug targets, as revealed by molecular docking studies. The complexes of the lead molecules with the drug receptors were stable in terms of molecular dynamics simulation derived parameters such as root mean square deviation and radius of gyration. The top ten residues contributing significantly to the binding free energies were deciphered through analysis of molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) and molecular mechanics generalized Born surface area (MM-GBSA). Thus, the results of our studies unravel the potential of F. carica bioactive compounds as anticancer candidate molecules against selected macromolecular receptors.

Journal ArticleDOI
TL;DR: In this paper, the authors discuss mineral elements in fresh and processed bamboo shoots and shoot fortified products and the prospects of using bamboo shoots for food fortification, which is a good source of macro and micro mineral elements.

Journal ArticleDOI
TL;DR: In this article, the authors used high-throughput interface-based protein design to generate >100k designs of the favipiravir-binding site of RdRp and identify mutational hotspots.

Journal ArticleDOI
TL;DR: In this article, the integration of CNOs with the polyaniline (PANI) by the in-situ oxidative polymerization of the aniline monomer shows noticeable enhancement in PANI's overall electrochemical performance.

Journal ArticleDOI
TL;DR: A new medical image encryption system is proposed using a special nonlinear filter function based linear feedback shift register (LFSR) as a pseudo-random number generator (PRNG) to speed up the process of encryption and decryption.
Abstract: In this paper, a new medical image encryption system is proposed using a special nonlinear filter function based linear feedback shift register (LFSR). This special nonlinear filter function based LFSR is used as a pseudo-random number generator (PRNG). In this generator, word-based effective operation has been applied to speed up the process of encryption and decryption. Firstly, the medical image is randomized by Logistic-Tent map and scrambled by Arnold transformation method. Next, the disordered image data is XORed with output sequences of specially designed PRNG to obtain cipher image. Our designed structure aims to provide high-level randomness in the cipher image content. Encryption decryption time requirements reveal the efficiency of the proposed system. Several performance measures are estimated to validate the resistance of the proposed scheme against statistical, differential, and a few common cryptanalytic attacks. The proposed encryption scheme compares favorably with several existing image encryption schemes.

Journal ArticleDOI
TL;DR: In this paper, the authors used a high-throughput interface-based protein design strategy to identify mutational hotspots and potential signatures of adaptation in these drug binding sites of Mpro.

Journal ArticleDOI
TL;DR: In this paper, the electronic and optical properties of bilayer AA′ stacked hexagonal Boron Nitride (h-BN) with B and N vacancy defects were investigated by using density functional theory.
Abstract: We have investigated the electronic and optical properties of bilayer AA′ stacked hexagonal Boron Nitride (h-BN) with B and N vacancy defects by using density functional theory (DFT). The two single layers of h-BN are stacked in layers to form the h-BN bilayer. The inter-layer interaction between the two layers of h-BN bilayer is governed by the introduction of van der Waals potential (vdW). The calculated energy band gap for the pristine h-BN bilayer is found to be ~4.56 eV. The density of states (DOS) and electronic band structure showed that both Boron and Nitrogen vacancies in bilayer h-BN results in magnetic ground state. Considering the presence of 1,3,4-Boron vacancies, half-metallic character is observed. However, the 2 Boron vacancy resulted in metallic character. The bilayer with 1,2,3,4-Nitrogen vacancies preserved the semiconducting band gaps of different width in both the spin channels which are significantly less than the pristine band gap. Also, B and N vacancy induces ferromagnetism in the h-BN bilayer. The maximum total magnetic moment for the Boron vacant system is 6.583μB in case of 4-Boron vacancy defects. In case of Nitrogen vacancy system it is found to be 3.926 μB for 4-Nitrogen vacancy defects. The optical response of the system is presented in terms of the absorption coefficient, refractive index and dielectric constant for pristine as well as for the defective configurations. Negative value of dielectric constant for Boron vacant system has been observed in the energy range 0.9–1.4 eV and for Nitrogen vacant system the energy range 0.5–0.8 eV. These results open an opportunity for it's utilization in the negative index optical materials. The current study shows that B and N vacancies in bilayer h-BN could have potential applications in nano-structure based electronics, optoelectronics and spintronic devices.

Journal ArticleDOI
TL;DR: In this article, a rough set theory based heterogeneous ensemble feature selection (R-HEFS) method is proposed for selecting less redundant and highly relevant features during the aggregation of diverse feature subsets by applying the feature-class, feature-feature rough dependency and feature-significance measures.

DOI
28 Nov 2021
TL;DR: In this article, the impact of six significant print parameters; wall thickness, infill density, build plate temperature, print speed, layer thickness and extrusion temperature on the dimensional accuracy of the printed specimens have been studied.
Abstract: Fused Deposition Modelling is the most popular additive manufacturing technique. Its ability to build complex designs in limited time and money makes it more accessible than other AM techniques. Many Industries employ this technique in Prototyping, tooling, and mold design. However, the dimensional accuracy of the printed part is susceptible to deviations with changes in print settings, this drawback of FDM affects its employability in large scale manufacturing, where repeatability is of paramount importance. Therefore, in this paper the impact of six significant print parameters; wall thickness, infill density, build plate temperature, print speed, layer thickness and extrusion temperature on the dimensional accuracy of the printed specimens have been studied. The material chosen for the study is Acrylonitrile Butadiene Styrene (ABS). The experiments were conducted using a small resolution central composite design (CCD) and it was found that layer thickness and print speed have the most significant impact on the dimensional accuracy of the printed parts, it is also observed that lower values of layer thickness and higher print speed result in better dimensional accuracy.

Journal ArticleDOI
TL;DR: In this paper, the authors discuss the latest modeling and simulation tools available for developing patient-specific nanoparticle-based drug delivery systems and highlight the applications of mathematical modelling and simulation software for developing a rational nano-carrier design.
Abstract: Nanoparticles are crucial for developing patient-/target-specific drug delivery systems. In recent days, mathematical modeling and simulation plays an important role in optimization of various parameters like nanoparticle-based drug dose, dissolution of drug particles, and adverse reaction from the nanoparticles. With the help of modeling and simulation, we can determine or optimize the type, shape, and size of the nanoparticles to be utilized as potential drug delivery system and its influence on the targeted cells/tissues. The main purpose of this review article is to discuss the latest modeling and simulation tools available for developing patient-specific nanoparticle-based drug delivery systems. In our current study, we are reporting different mathematical models used for cancer drug delivery systems. It also reports several numerical methods, and simulations models are available for representing nano-drug-bio interactions within the biological systems. This review highlights the applications of mathematical modeling and simulation software for developing a rational nano-carrier design and selecting accurate biomaterials for in vivo model.

Book ChapterDOI
01 Jan 2021
TL;DR: The use of molecular dynamics simulation has emerged as an important tool in the study of the conformational flexibility and dynamics of drug-target complexes as mentioned in this paper, which has become a routine computational tool for CADD and a revolution in the field of drug development.
Abstract: Drug discovery is the process used to discover new candidate medications. In the past, most drugs were discovered by identification of active-ingredients or by serendipity. Modern drug discovery is more focused and streamlined. It starts with target identification, followed by the identification of inhibitors that bind to the target and inhibit its activity. However, developing a new drug takes typically 10–12 years before it can be commercialized. Furthermore, drug discovery costs can range between several hundred million to billions of US dollars. Recent progresses in computational approaches have sped up drug discovery and development research. Computer-aided drug design (CADD) speeds up the hit-to-lead process and enables compounds to pass the barriers of preclinical testing in a short time. Molecular dynamics (MD) simulation has emerged as an important tool in the study of the conformational flexibility and dynamics of drug-target complexes. MD simulation helps to replicate the biological events in a computer simulation. It has become a routine computational tool for CADD and a revolution in the field of drug development. It provides an accurate estimate of thermodynamics and kinetics associated with drug-target interaction and binding. Development of new methods, software, and hardware has boosted the use of MD simulation among scientists working with CADD as well as in biopharmaceutical industry. Improvements in the force-field methods may further enhance the accuracy of free-energy predictions.

Journal ArticleDOI
TL;DR: In this article, a comparative study of electronic and optical properties of SWCNT from GGA and DFT-1/2 methods was performed. And the results showed that the indirect bandgap is negligibly small, i.e., 4.1% and 3.7% from both DFT and GGA respectively.
Abstract: We report the comparative study of electronic and optical properties of (6,1) SWCNT from GGA and DFT-1/2 methods. (6,1) SWCNT is a low-bandgap semiconductor, which falls within ( $$n_1-n_2$$ )/3 $$ e \,$$ integer. The calculated bandgaps are 0.371 eV and 0.462 eV from GGA and DFT-1/2, respectively. Thus, DFT-1/2 enhanced the electronic bandgap by 24.52%. From both GGA and DFT-1/2 approaches (6,1) SWCNT exhibits an indirect bandgap along $$\Gamma -\Delta$$ symmetry. However, the percentage change in direct–indirect bandgap is negligibly small, i.e., 4.1% and 3.7% from GGA and DFT-1/2, respectively. The refractive index measured along x-axis ( $$n_{x}$$ ) approaches unity, indicating transparent behaviour, while that along z-axis ( $$n_{z}$$ ) goes as high as $$\sim$$ 3.82 for photon energy $$0.0-0.15$$ eV, exhibiting opaque behaviour. Again, the value of $$n_z$$ drops below unity at photon energy $$\sim$$ 0.18 eV and again approaches $$\sim$$ 1 for higher energy ranges. The optical absorption is highly anisotropic and active within the infrared region.

Journal ArticleDOI
TL;DR: In this paper, two bisheteroleptic ruthenium(II) complexes were developed for the highly selective light-up detection of nerve agent simulant and organophosphate pesticide in aqueous solution.
Abstract: Two bis-heteroleptic ruthenium(II) complexes, 1[PF6]2 and 2[PF6]2 of 4,7-dihydroxy-1,10-phenanthroline, have been developed for the highly selective ‘light-up’ detection of nerve agent simulant and organophosphate pesticide in aqueous solution. Both the complexes, 1[PF6]2 and 2[PF6]2, were fully characterized by spectroscopic means and single-crystal X-ray diffraction studies. Compounds 1[PF6]2 and 2[PF6]2 show a selective turn-on luminescence response in the presence of nerve agent stimulant DCP over other competitive nerve agent surrogates, acylating agents, HCl and pulmonary agent like phosgene. The detection of DCP was achieved via a nucleophilic attack of two hydroxyl groups of the 4,7-dihydroxy-1,10-phenanthroline ligand with DCP by forming bulkier phosphotriester and corresponding PL enhancement. The detection limit implies that 1[PF6]2 and 2[PF6]2 are able to detect DCP at the micromolar level. 1H NMR titration, 31P NMR and ESI-MS analysis collectively support the binding mechanism of phenolic hydroxyl groups of the ligand L with the PO center of DCP. Triplet state TD-DFT calculations endorsed that the weak and strong red luminescence of 1 and 1-(DCP)2 originated from the non-emissive 3MC and emissive 3MLCT states, respectively. Also, probes 1[PF6]2 and 2[PF6]2 have been used for the highly selective luminescence detection of an organophosphate pesticide, dichlorvos, over the market available other organophosphorus pesticides (paraoxon–ethyl, parathion–ethyl, profenofos, and dimethoate). Furthermore, a test paper strip coated with complex 1 was fabricated to detect DCP in the vapor phase and dichlorvos in solution. Finally, probe 1 was successfully applied in biological studies to visualize DCP as well as dichlorvos in catfish brain tissue.

Journal ArticleDOI
TL;DR: A series of half-sandwich platinum group metal complexes containing coumarin-N-acylhydrazone ligands have been prepared in this paper, and the results show that both ligands and complexes possess potent antibacterial and antioxidant properties.

Journal ArticleDOI
TL;DR: In this paper, the authors considered a cosmological scenario endowed with an interaction between the universe's dark components (dark matter and dark energy) and investigated asymptotic dynamics and general behaviour of solutions of the field equations for some interacting models.
Abstract: We consider a cosmological scenario endowed with an interaction between the universe’s dark components – dark matter and dark energy. Specifically, we assume the dark matter component to be a pressure-less fluid, while the dark energy component is a quintessence scalar field with Lagrangian function modified by the quadratic Generalized Uncertainty Principle. The latter modification introduces new higher-order terms of fourth-derivative due to quantum corrections in the scalar field’s equation of motion. Then, we investigate asymptotic dynamics and general behaviour of solutions of the field equations for some interacting models of special interests in the literature. At the background level, the present interacting model exhibits the matter-dominated and de Sitter solutions which are absent in the corresponding quintessence model. Furthermore, to boost the background analysis, we study cosmological linear perturbations in the Newtonian gauge where we show how perturbations are modified by quantum corrected terms from the quadratic Generalized Uncertainty Principle. Depending on the coupling parameters, scalar perturbations show a wide range of behavior.

Journal ArticleDOI
01 Dec 2021
TL;DR: In this paper, the authors evaluated the bioactivities such as β-glucosidase activity, α-galactosidases activity, and the growth behavior of the Lactobacillus cultures in soy milk medium.
Abstract: This study was designed to evaluate the bioactivities such as β-glucosidase activity, α-galactosidase activity, and the growth behavior of the Lactobacillus cultures in soy milk medium. Ten Lactobacillus cultures were considered in this study. L. fermentum (M2) and L. casei (NK9) were selected due to their better α-galactosidase, β-glucosidase activity and growth behavior in soy milk medium during fermentation. Further, soy milk fermented with M2 showed higher proteolytic activity (0.67 OD) and ACE-inhibitory (48.44%) than NK9 (proteolytic activity: 0.48 OD and ACE-inhibitory activity: 41.33%). Bioactive peptides produced during the fermentation of soy milk using the selected Lactobacillus cultures were also identified with potent ACE-inhibitory activity by MALDI-TOF spectrometry, and the identified ACE inhibitory peptide sequences from fermented soy milk were characterized using Biopep database.