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Computational studies on potential small molecule inhibitors of Leishmania pteridine reductase 1

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; 41 (21)

Leishmaniasis is a neglected tropical disease of major public health concern. Challenges with current therapeutics have led to the exploration of plan......

Binding elucidation of azo dyes with human serum albumin via spectroscopic approaches and molecular docking techniques

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

The large number of synthesized azo dyes is widely applied in the food, pharmaceutical, cosmetic, textile, and leather industries. In this study, the ......

In silico analysis of substitution mutations in the β-globin gene in Turkish population of β-thalassemia

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; 41 (23)

Beta-thalassemia is a genetic blood disorder represented by anomalies in hemoglobin's beta chain production. Most hemoglobin defects are a result of m......

Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; 41 (24)

In search of new anti-breast cancer agents, the present study envisaged the design and synthesis of a series of benzopyran-chalcones. All the synthesi......

Bovine serum albumin prevents human hemoglobin aggregation and retains its chaperone-like activity

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

This study investigates the ability of bovine serum albumin (BSA) to act as an extracellular chaperone (EC) on human hemoglobin (Hb) at a pH of 7.4. T......

An overview of mechanism and chemical inhibitors of shikimate kinase

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; 41 (23)

Tuberculosis is a highly infectious disease other than HIV/AIDS and it is one of the top ten causes of death worldwide. Resistance development in the ......

Novel pseudonucleosides and sulfamoyl-oxazolidinone β-D-glucosamine derivative as anti-COVID-19: design, synthesis, and in silico study

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; 41 (20)

New pseudonucleosides containing cyclic sulfamide moiety and sulfamoyl beta-D-glucosamine derivative are described. These pseudonucleosides are synthe......

In silico evaluation of pharmacokinetics properties of withanolides and simulation of their biological activities against Alzheimer's disease

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

The withanolides are naturally occurring steroidal lactones found mainly in plants of the Solanaceae family. The subtribe Withaninae includes species ......

PACAP key interactions with PAC1, VPAC1, and VPAC2 identified by molecular dynamics simulations

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

The neuropeptide pituitary adenylate cyclase-activating polypeptide (PACAP) belongs to the glucagon/secretin family. PACAP interacts with the pituitar......

Investigation of the mechanism of action of chemical constituents of celery seed against gout disease using network pharmacology, molecular docking, and molecular dynamics simulations

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

Celery (Apium graveolens L.) has long been considered as a potential herbal medicine for the prevention and treatment of gout. However, the relationsh......

Multispectroscopic and computational techniques to study the interaction of anthraquinone appended sensor with calf thymus DNA Binding of anthraquinone based compound with ctDNA

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

An anthraquinone based derivative (AQ) has been designed and synthesized to find its applications for the interactions with calf thymus DNA (ctDNA) in......

Network pharmacology and molecular docking-based identification of drug candidates and key targets of Allium sativum for colorectal cancer treatment

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

Colorectal cancer (CRC) is a type of cancer with high morbidity and mortality in several developing and developed countries of the world. Its mortalit......

Glycosylation and charge distribution orchestrates the conformational ensembles of a biotechnologically promissory phytase in different pHs - a computational study

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

Phytases [myo-inositol(1,2,3,4,5,6) hexakisphosphate phosphohydrolases] are phytate-specific phosphatases not present in monogastric animals. Neverthe......

2-[(E)-(2-carboxybenzylidene) amino] ethan ammonium-like amino acid zwitterions: crystal structure, functional studies and its molecular dynamic simulation study with drug target receptors

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

The novel synthetic amino acid-like zwitterion containing imine bond ionic compound 2-[(E)-(2-carboxy benzylidene) amino] ethan ammonium salt, C10H12N......

In silico exploration of promising heterocyclic molecules against both acetylcholinesterase and butyrylcholinesterase enzymes

期刊： JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 2023; ()

We aimed to further explore the relationship between heterocyclic molecules and their associated biological activities for acetylcholinesterase (AChE)......

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