Molecular interaction studies of L-proline in water and ethanol at different temperatures using dielectric relaxation, refractive index and DFT methods

2024-9-13

Kaempferol as a novel inhibitor of SARS-CoV-2 RNA-dependent RNA polymerase

2024-9-11

Book of Abstracts. The 1st Next Generation Conversations: Albany at Ruston 2024 (The 21st Albany Conversation)

2024-8-28

Editorial: aims and scope update

2024-8-8

Correction

2024-8-5

Deciphering the conformational dynamics of Myelin Oligodendrocyte glycoprotein in the myelin sheath

2024-6-24

Correction

2024-6-22

Screening of bioactive compounds from selected mushroom species against putative drug targets in <i>Mycobacterium tuberculosis</i> : a multi-target approach

2024-6-19

Discovery of azaleatin as a potential allosteric inhibitor for dengue NS2B-NS3 protease using <i>in vitro</i> and <i>in silico</i> studies

2024-6-17

Targeting key players in Alzheimer’s disease: bioactive compounds from <i>Moringa oleifera</i> , <i>Desmodium gangeticum</i> , and <i>Centella asiatica</i> as potential therapeutics

2024-6-17

Exploring okra-derived compounds as prospective aromatase inhibitors: a computational study for enhanced breast cancer therapy

2024-6-17

Evaluation of the efficacy of marine natural products against PARP-1/2 proteins in high-grade serous ovarian cancer: insights into MD and SMD simulations

2024-6-17

Designing of xanthine-based DPP-4 inhibitors: a structure-guided alignment dependent Multifacet 3D-QSAR modeling, and molecular dynamics simulation study

2024-5-24

Enhancing MD simulations: ASGARD’s automated analysis for GROMACS

2024-5-16

<i>In silico</i> analysis and characterization of potential inhibitors of MmaA3, a methoxy mycolic acid synthase from <i>Mycobacterium tuberculosis</i>

2024-5-10

Anti-HSV activity of nectin-1-derived peptides targeting HSV gD: an <i>in-silico</i> and <i>in-vitro</i> approach

2024-5-8

Biochanin obstructs human serum albumin from non-enzymatic glycation: an <i>in vitro</i> approach

2024-5-7

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling

2024-5-3

A unique approach for protein secondary structure comparison under TOPS representation

2024-5-3

Effect of irradiated nonionic surfactant on drug-protein binding

2024-5-2

Investigating the role of functional mutations in leucine binding to Sestrin2 in aging and age-associated degenerative pathologies using structural and molecular simulation approaches

2024-4-30

An <i>in silico</i> drug repurposing approach to identify HDAC1 inhibitors against glioblastoma

2024-4-30

Identification of novel peptide inhibitors of <i>Plasmodium falciparum</i> dihydrofolate reductase ( <i>Pf</i> DHFR): molecular docking and MD simulation studies

2024-4-30

Redesigning the kinetics of lysozyme amyloid aggregation by cephalosporin molecules

2024-4-29

Computational exploration of novel antimicrobial modalities targeting fucose-binding lectins and ribosomes in <i>Mycobacterium smegmatis</i> using tRNA-encoded peptides

2024-4-27

Predictive insights into plant-based compounds as fibroblast growth factor receptor 1 inhibitors: a combined molecular docking and dynamics simulation study

2024-4-26

Fungal alkaloid malbrancheamide reorients the lipid binding domain of GRK5

2024-4-25

In silico study of androgen receptor N-terminal domain and exploration of its modulators

2024-4-25

Comparison study (experimental and theoretical), hydrogen bond interaction through water, donor acceptor investigation and molecular docking study of 3,3-((1,2-phenylenebis (azaneylylidene)) bis (methaneylylidene)) diphenol

2024-4-24

Comprehensive <i>in silico</i> analysis of prolactin receptor (PRLR) gene nonsynonymous single nucleotide polymorphisms (nsSNPs) reveals multifaceted impact on protein structure, function, and interactions

2024-4-24

Phytochemical analysis and antioxidant potential of <i>Mondia whitei</i> and <i>Guibourtia tessmannii</i> against H ₂ O ₂ -induced cytotoxicity in PC3 cells

2024-4-23

Antifungal drug discovery for targeting <i>Candida albicans</i> morphogenesis through structural dynamics study

2024-4-18

Detection of intrinsic transcription termination sites in bacteria: consensus from hairpin detection approaches

2024-4-11

Correction

2024-4-10

Prediction of deleterious non-synonymous SNPs of TMPRSS2 protein combined with Molecular Dynamics Simulations and free energy analysis to identify the potential peptide substrates against SARS-CoV-2

2024-4-9

<i>In silico</i> screening of potential agonists of a glucagon-like peptide-1 receptor among female sex hormone derivatives

2024-4-8

Synthesis, topology, molecular docking and dynamics studies of <i>o</i> -phenylenediamine derivative

2024-4-5

MOCS, a novel classifier system integrated multimoics analysis refining molecular subtypes and prognosis for skin melanoma

2024-3-31

Exploring the Antarctic aminopeptidase P from <i>Pseudomonas</i> sp. strain AMS3 through structural analysis and molecular dynamics simulation

2024-3-31

Computational identification of potential modulators of heme-regulated inhibitor (HRI) for pharmacological intervention against sickle cell disease

2024-3-31

Unraveling the crystal structure, stability and drug likeness of 1,3,4-oxadiazole derivatives against Myelofibrosis: a combined experimental and computational investigation

2024-3-31

Virtual screening and biological evaluation of natural products as urate transporter 1 (URAT1) inhibitors

2024-3-29

<i>In silico</i> validation of hyaluronic acid – drug conjugates based targeted drug delivery for the treatment of COVID-19

2024-3-27

MD investigation on the differences in the dynamic interactions between the specific ligand azamulin and two CYP3A isoforms, 3A4 and 3A5

2024-3-27

New <i>N</i> -(1,3,4-thiadiazole-2-yl)acetamide derivatives as human carbonic anhydrase I and II and acetylcholinesterase inhibitors

2024-3-27

Synthesis of novel hydrazide Schiff bases with anti-diabetic and anti-hyperlipidemic effects: <i>in-vitro</i> , <i>in-vivo</i> and <i>in-silico</i> approaches

2024-3-27

Investigating the structural basis of piperine targeting AKT1 against prostate cancer through <i>in vitro</i> and molecular dynamics simulations

2024-3-26

Predicting anti-COVID-19 potential: in silico analysis of Mauritine compound from Ziziphus-spina christi as a promising papain-like protease (PLpro) inhibitor

2024-3-26

Tepotinib and tivantinib as potential inhibitors for the serine/threonine kinase of the mpox virus: insights from structural bioinformatics analysis

2024-3-26

Mutations influence the conformational dynamics of the GDP/KRAS complex

2024-3-26