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Advanced Search Results For "MOLECULAR dynamics"

1 - 10 of 198,262 results for
 "MOLECULAR dynamics"
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Spectroscopic profiling, DFT computations, molecular docking and molecular dynamic simulation of biologically active 5-isoquinolinesulfonic acid.

Publication Type: Academic Journal

Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Feb; Vol. 41 (2), pp. 722-735. Date of Electronic Publication: 2021 Dec 09.

Abstract: The title compound 5-isoquinolinesulfonic acid (5IQSA) is characterized using the FT-IR, FT-Raman, NMR and UV-Vis spectra. The optimized molecular geometry, vibrational assignments, infrared intensities and Raman scattering are precisely calculated usi...

Investigation of the interaction behavior between quercetin and pepsin by spectroscopy and MD simulation methods.

Publication Type: Academic Journal

Source(s): International journal of biological macromolecules [Int J Biol Macromol] 2023 Feb 01; Vol. 227, pp. 1151-1161. Date of Electronic Publication: 2022 Dec 02.

Abstract: The ability of a therapeutic compound to bind to proteins is critical for characterizing its therapeutic impacts. We have selected quercetin (Qu), a most common flavonoid found in plants and vegetables among therapeutic molecules that are known to have...

Molecular docking and molecular dynamics simulation study on the toxicity mechanism of bongkrekic acid.

Publication Type: Academic Journal

Source(s): Toxicon : official journal of the International Society on Toxinology [Toxicon] 2023 Feb; Vol. 223, pp. 107021. Date of Electronic Publication: 2023 Jan 05.

Authors:

Abstract: BKA belongs to gram-negative brevibacterium. It can cause poisoning in humans or animals and can be fatal in severe cases. There are few investigations on toxic mechanisms of BKA because of foodborne factors. MD simulations were used to study the stabi...

AMPA GluA2 subunit competitive inhibitors for PICK1 PDZ domain: Pharmacophore-based virtual screening, molecular docking, molecular dynamics simulation, and ADME studies.

Publication Type: Academic Journal

Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Jan; Vol. 41 (1), pp. 336-351. Date of Electronic Publication: 2021 Nov 23.

Abstract: PICK1 (Protein interacting with C kinase-1) plays a key role in the regulation of intracellular trafficking of AMPA GluA2 subunit that is linked with synaptic plasticity. PICK1 is a scaffolding protein and binds numerous proteins through its PDZ domain...

Discovery of Mcl-1 inhibitors through virtual screening, molecular dynamics simulations and in vitro experiments.

Publication Type: Academic Journal

Source(s): Computers in biology and medicine [Comput Biol Med] 2023 Jan; Vol. 152, pp. 106350. Date of Electronic Publication: 2022 Nov 26.

Authors:

Abstract: As a member of the B-cell lymphoma 2 (Bcl-2) protein family, the myeloid leukemia cell differentiation protein (Mcl-1) can inhibit apoptosis and plays an active role in the process of tumor escape from apoptosis. Therefore, inhibition of Mcl-1 protein ...

Comparative antibacterial analysis of the anthraquinone compounds based on the AIM theory, molecular docking, and dynamics simulation analysis.

Publication Type: Academic Journal

Source(s): Journal of molecular modeling [J Mol Model] 2022 Dec 22; Vol. 29 (1), pp. 16. Date of Electronic Publication: 2022 Dec 22.

Authors:

Abstract: Background: Hydroxyanthraquinones and anthraquinone glucoside derivatives are always considered as the active antibacterial components.Methods: Comparison of structure characteristics and antibacterial effect of these compounds was performed by applyin...

Molecular dynamics study on the behavior and binding mechanism of target protein Transgelin-2 with its agonist TSG12 for anti-asthma drug discovery.

Publication Type: Academic Journal

Source(s): Computers in biology and medicine [Comput Biol Med] 2023 Feb; Vol. 153, pp. 106515. Date of Electronic Publication: 2022 Dec 31.

Authors:

Abstract: Transgelin-2 (TG2) is a novel promising therapeutic target for the treatment of asthma as it plays an important role in relaxing airway smooth muscles and reducing pulmonary resistance in asthma. The compound TSG12 is the only reported TG2 agonist with...

Discovery of small-molecule PD-1/PD-L1 antagonists through combined virtual screening and experimental validation.

Publication Type: Academic Journal

Source(s): Computational biology and chemistry [Comput Biol Chem] 2023 Feb; Vol. 102, pp. 107804. Date of Electronic Publication: 2022 Dec 21.

Abstract: Inhibition of the interaction between the PD-1 protein on activated lymphocytes and the PD-L1 protein on tumors represents a novel therapeutic approach for selective activation of the innate immune response against a variety of cancers. Therefore, the ...

Computational investigation of potent inhibitors against YsxC: structure-based pharmacophore modeling, molecular docking, molecular dynamics, and binding free energy.

Publication Type: Academic Journal

Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Feb; Vol. 41 (3), pp. 930-941. Date of Electronic Publication: 2021 Dec 16.

Abstract: In S. aureus , ribosome biogenesis GTP-binding (YsxC), a GTPase interacts with 50S subunit and 30S subunit of ribosome, and β' subunit of RNA polymerase and played an important role in protein synthesis. For the identification of potent lead molecules,...

Computational designing of a novel subunit vaccine for human cytomegalovirus by employing the immunoinformatics framework.

Publication Type: Academic Journal

Source(s): Journal of biomolecular structure & dynamics [J Biomol Struct Dyn] 2023 Feb; Vol. 41 (3), pp. 833-855. Date of Electronic Publication: 2022 Jan 04.

Abstract: Human cytomegalovirus (HCMV) is a widespread virus that can cause serious and irreversible neurological damage in newborns and even death in children who do not have the access to much-needed medications. While some vaccines and drugs are found to be e...

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