Search Results - "Dikshita Dowerah"
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Binding patterns of derivatives of fisetin and chrysin to the enzyme complex cyclin-dependent kinase 6/cyclin D
Published in Theoretical chemistry accounts (01-11-2023)“…Clinical inhibitors of cell-cycle regulatory enzyme cyclin-dependent kinase 6 (CDK6) are not free of harmful consequences to human bodies. Flavonoids fisetin…”
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Immunoinformatics mapping of potential epitopes in SARS-CoV-2 structural proteins
Published in PloS one (15-11-2021)“…All approved coronavirus disease 2019 (COVID-19) vaccines in current use are safe, effective, and reduce the risk of severe illness. Although data on the…”
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3
Development of Rosin Derivative Crosslinked Vegetable Oil Based Keratin Fiber Reinforced Biodegradable Composites
Published in Waste and biomass valorization (01-02-2024)“…Composites due to its advantageous properties for different construction purposes and outdoor applications have gained significant popularity in recent years…”
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Structure and Stability of (CeO2)n0,±1 (n=1-3) Clusters towards the Adsorption and Co-adsorption of CO and H2O from DFT Study
Published in Chemical physics impact (01-06-2023)“…Stability of (CeO2)n0,±1(n=1-3) clusters and adsorption of CO and H2O as well as co-adsorption of CO/H2O species on the same clusters are studied using…”
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5
Reverse vaccinology and immunoinformatics approach to design a chimeric epitope vaccine against Orientia tsutsugamushi
Published in Heliyon (15-01-2024)“…Scrub typhus is a vector-borne infectious disease caused by Orientia tsutsugamushi and it is reportedly associated with up to 20 % of hospitalized cases of…”
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Unveiling the Role of Hydrogen Bonding and g‑Tensor in the Interaction of Ru-Bis-DMSO with Amino Acid Residue and Human Serum Albumin
Published in The journal of physical chemistry. B (30-07-2020)“…Density functional theory calculations have been carried out to observe the role of hydrogen bonding in hydrolysis and the coordination mechanism of three…”
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7
Reaction Mechanism and Kinetics for the Selective Hydrogenation of Carbon Dioxide to Formic Acid and Methanol over the [Cu2]0,±1 Dimer
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (19-10-2023)“…With the rapid growth of industrialization, deforestation, and burning of fossil fuels, undeniably there has been an incredible escalation of the CO2…”
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Tuning the Reaction Mechanism toward Selective Hydrogenation of CO 2 to Formic Acid on a Sn 10 O 20 Cluster
Published in Industrial & engineering chemistry research (27-12-2023)Get full text
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Tuning the Reaction Mechanism toward Selective Hydrogenation of CO2 to Formic Acid on a Sn10O20 Cluster
Published in Industrial & engineering chemistry research (27-12-2023)“…Mitigation of CO2 and its conversion into valuable chemicals is obligatory as continuous emission of CO2 is a serious threat to global climate change and hence…”
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Inhibitory potential of furanocoumarins against cyclin dependent kinase 4 using integrated docking, molecular dynamics and ONIOM methods
Published in Journal of biomolecular structure & dynamics (08-01-2024)“…Cyclin Dependent Kinase 4 (CDK4) is vital in the process of cell-cycle and serves as a G1 phase checkpoint in cell division. Selective antagonists of CDK4…”
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Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt 2 ] 0,± dimers using O 2
Published in International journal of quantum chemistry (15-05-2024)“…A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO 2 on neutral and charged [Pt 2 ] 0,± dimers has been…”
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Oxidation pathways and kinetics of the 1,1,2,3-tetrafluoropropene (CF 2 CF-CH 2 F) reaction with Cl-atoms and subsequent aerial degradation of its product radicals in the presence of NO
Published in Environmental science--processes & impacts (24-04-2024)“…To give a comprehensive account of the environmental acceptability of 1,1,2,3-tetrafluoropropene (CF CF-CH F) in the troposphere, we have examined the…”
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Oxido- and mixed-ligand peroxido complexes of niobium(V) as potent phosphatase inhibitors and efficient catalysts for eco-friendly styrene epoxidation
Published in Dalton transactions : an international journal of inorganic chemistry (25-07-2023)“…The present study describes the facile synthesis and comprehensive characterization of new oxido and peroxidoniobium(V) complexes with biogenic ligands, maltol…”
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Termolecular Eley–Rideal pathway for catalytic oxidation of nitric oxide on [Pt2]0,± dimers using O2
Published in International journal of quantum chemistry (15-05-2024)“…A comprehensive density functional theory (DFT) investigation of the catalytic oxidation of NO to NO2 on neutral and charged [Pt2]0,± dimers has been…”
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15
A Study Modeling Bridged Nucleic Acid-Based ASOs and Their Impact on the Structure and Stability of ASO/RNA Duplexes
Published in Langmuir (15-10-2024)“…Antisense medications treat diseases that cannot be treated using traditional pharmacological technologies. Nucleotide monomers of bare and phosphorothioate…”
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Tropospheric Oxidation of 1,1,2,3-Tetrafluoropropene (CF2=CF–CH2F) Initiated by ·OH Radical and Aerial Degradation of Its Product Radicals
Published in ACS earth and space chemistry (16-02-2023)“…It is essential to understand the tropospheric chemistry and environmental impact of 1,1,2,3-tetrafluoropropene (CF2=CF–CH2F) before its wide-scale…”
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Catalytic oxidation of NO to NO2 on pure and doped AunPt3-n (n=0–3) clusters: A DFT perspective
Published in Molecular catalysis (01-10-2021)“…•Catalytic oxidation of NO over pure and doped AunPt3-n (n = 0–3) clusters using Langmuir-Hinshelwood mechanism.•A local M06L Minnesota functional along with…”
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Structural insight into locked nucleic acid based novel antisense modifications: A DFT calculations at monomer and MD simulations at oligomer level
Published in Journal of molecular graphics & modelling (01-09-2021)“…In the present study, five novel LNA based antisense modifications have been proposed. A conformational search was carried out using TANGO, followed by…”
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Partial Oxidation of Methane to Methanol by Using Molecular O 2 on Pd 2 + Catalyst: An Insight from Theory
Published in ChemistrySelect (Weinheim) (05-09-2023)“…The partial oxidation of methane to methanol using cationic Pd 2 dimers is investigated by employing density functional theory (DFT) method. We used B3PW91…”
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Design of LNA Analogues Using a Combined Density Functional Theory and Molecular Dynamics Approach for RNA Therapeutics
Published in ACS omega (27-06-2023)“…Antisense therapeutics treat a wide spectrum of diseases, many of which cannot be addressed with the current drug technologies. In the quest to design better…”
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