Exploration of phytochemical compounds against Marburg virus using QSAR, molecular dynamics, and free energy landscape
Authors (first, second and last of 12)
Online first articles
Articles not assigned to an issue 211 articles
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Identification of efflux pump inhibitors for Pseudomonas aeruginosa MexAB-OprM via ligand-based pharmacophores, 2D-QSAR, molecular docking, and molecular dynamics approaches
Authors (first, second and last of 6)
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Study on the mechanism of Gastrodiae Rhizoma, Lycii Fructus, and Ziziphi Spinosae Semen in sedation and tranquillising mind
Authors (first, second and last of 4)
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Classification models for predicting the bioactivity of pan-TRK inhibitors and SAR analysis
Authors (first, second and last of 7)
This is part of 1 collection:
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Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a structure-based classification of the chemical space
Authors (first, second and last of 9)
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WGS-based screening of the co-chaperone protein DjlA-induced curved DNA binding protein A (CbpA) from a new multidrug-resistant zoonotic mastitis-causing Klebsiella pneumoniae strain: a novel molecular target of selective flavonoids
Authors (first, second and last of 17)
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Mechanism of Artemisia annua L. in the treatment of acute myocardial infarction: network pharmacology, molecular docking and in vivo validation
Authors (first, second and last of 6)
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Design anticancer potential of Zn(II)isoleucinedithiocarbamate complex on MCF-7 cell lines: synthesis, characterization, molecular docking, molecular dynamic, ADMET, and in-vitro studies
Authors (first, second and last of 17)
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Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae
Authors (first, second and last of 7)
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Synthesis and evaluation of imidazo[1,2-a]quinoxaline derivatives as potential antifungal agents against phytopathogenic fungi
Authors (first, second and last of 9)
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Identification of potential flavonoid compounds as antibacterial therapeutics against Klebsiella pneumoniae infection using structure-based virtual screening and molecular dynamics simulation
Authors (first, second and last of 5)
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Design, synthesis, and STING-agonistic activity of benzo[b]thiophene-2-carboxamide derivatives
Authors (first, second and last of 5)
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Three finger toxins of elapids: structure, function, clinical applications and its inhibitors
Authors (first, second and last of 8)
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Validation of quercetin in the treatment of colon cancer with diabetes via network pharmacology, molecular dynamics simulations, and in vitro experiments
Authors (first, second and last of 11)
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Repurposing the in-house generated Alzheimer’s disease targeting molecules through computational and preliminary in-vitro studies for the management of SARS-coronavirus-2
Authors (first, second and last of 13)
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Emodin derivatives as promising multi-aspect intervention agents for amyloid aggregation: molecular docking/dynamics simulation, bioactivities evaluation, and cytoprotection
Authors (first, second and last of 6)
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An insight on medicinal attributes of 1,2,3‐ and 1,2,4‐triazole derivatives as alpha-amylase and alpha-glucosidase inhibitors
Authors (first, second and last of 7)
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QSAR analysis of five generations of cephalosporins to establish the structural basis of activity against methicillin-resistant and methicillin-sensitive Staphylococcus aureus
Authors (first, second and last of 7)
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Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation
Authors (first, second and last of 8)
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Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents
Authors (first, second and last of 5)
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Vitamin D3 regulates NSUN2 expression and inhibits melanoma cell proliferation and migration
Authors (first, second and last of 6)
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Multivariate QSAR, similarity search and ADMET studies based in a set of methylamine derivatives described as dopamine transporter inhibitors
Authors (first, second and last of 4)
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Lactic acid bacteria secreted proteins as potential Listeria monocytogenes quorum sensing inhibitors
Authors (first, second and last of 8)
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An evidence update to explore molecular targets and protective mechanisms of apigenin against abdominal aortic aneurysms based on network pharmacology and experimental validation
Authors (first, second and last of 5)
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Synthesis of some new 2-(substituted-phenyl)imidazo[4,5-c] and [4,5-b]pyridine derivatives and their antimicrobial activities
Authors (first, second and last of 4)
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Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides
Authors (first, second and last of 4)
This is part of 1 collection:
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Repurposing of approved antivirals against dengue virus serotypes: an in silico and in vitro mechanistic study
Authors (first, second and last of 7)
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Network pharmacological analysis and experimental study of cucurbitacin B in oral squamous cell carcinoma
Authors (first, second and last of 7)
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Identification of natural potent inhibitors against Mycobacterium tuberculosis isocitrate lyase: an in silico study
Authors (first, second and last of 15)
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FGFR1Pred: an artificial intelligence-based model for predicting fibroblast growth factor receptor 1 inhibitor
Authors (first, second and last of 4)
This is part of 1 collection:
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Data mining and molecular dynamics analysis to detect HIV-1 reverse transcriptase RNase H activity inhibitor
Authors (first, second and last of 5)
This is part of 1 collection:
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Identification of potent anti-immunogenic agents through virtual screening, 3D-QSAR studies, and in vitro experiments
Authors (first, second and last of 7)
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Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors
Authors
This is part of 1 collection:
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Repositioning the existing drugs for neuroinflammation: a fusion of computational approach and biological validation to counter the Parkinson’s disease progression
Authors (first, second and last of 9)
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Cheminformatics and machine learning approaches for repurposing anti-viral compounds against monkeypox virus thymidylate kinase
Authors (first, second and last of 10)
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Computational biology-based study of the molecular mechanism of spermidine amelioration of acute pancreatitis
Authors (first, second and last of 9)
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Prediction of Rab5B inhibitors through integrative in silico techniques
Authors (first, second and last of 7)
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Design, synthesis, molecular docking, and dynamic studies of novel thiazole derivatives incorporating benzimidazole moiety and assessment as antibacterial agents
Authors (first, second and last of 7)
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Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification
Authors (first, second and last of 6)
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Synthesis, and biological evaluation of EGFR/HER2-NAMPT conjugates for tumor treatment
Authors (first, second and last of 4)
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In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs
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Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus
Authors (first, second and last of 4)
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In-vitro antiviral activity and in-silico targeted study of quinoline-3-carboxylate derivatives against SARS-Cov-2 isolate
Authors (first, second and last of 8)
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Machine learning-based classification models for non-covalent Bruton’s tyrosine kinase inhibitors: predictive ability and interpretability
Authors (first, second and last of 6)
This is part of 1 collection:
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Scoparone chemical modification into semi-synthetic analogues featuring 3-substitution for their anti-inflammatory activity
Authors (first, second and last of 8)
