Molecular Diversity

Article	Citations
Biophysical characterization and in silico analysis of natural and synthetic compounds targeting Listeria monocytogenes HtrA protease	103
Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis	83
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study	75
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics	72
A facile synthesis of chromeno[3,4-c]spiropyrrolidine indenoquinoxalines via 1,3-dipolar cycloadditions	71
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	62
Correction: Machine learning-based activity prediction of phenoxy-imine catalysts and its structure–activity relationship study	53
Anti-TMV activity based flavonol derivatives containing piperazine sulfonyl: Design, synthesis and mechanism study	52
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors	50
One pot multi-component synthesis of novel functionalized pyrazolo furan-2(5H)-one derivatives: in vitro, DFT, molecular docking, and pharmacophore studies, as coronavirus inhibitors	49
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183	44
Unleashing the potential of traditional Chinese medicine: a computational approach to discovering drug targets utilizing the CSLN and molecular dynamics	42
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations	40
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations	37
In silico screening of phytochemicals against chromatin modifier, SETD7 for remodeling of the immunosuppressive tumor microenvironment in renal cancer	36
Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity	34
(-)-Epicatechin metabolites as a GPER ligands: a theoretical perspective	34
An update on current type 2 diabetes mellitus (T2DM) druggable targets and drugs targeting them	34
Synthesis, molecular docking and molecular dynamics simulations, drug-likeness studies, ADMET prediction and biological evaluation of novel pyrazole-carboxamides bearing sulfonamide moiety as potent c	33
Pyroptosis and chemical classification of pyroptotic agents	33
Design, synthesis and anticancer activity of 5-((2-(4-bromo/chloro benzoyl) benzofuran-5-yl) methyl)-2-((1-(substituted)-1H-1,2,3-triazol-4-yl)methoxy)benzaldehyde analogues	33
Computational design of PD-L1 small molecule inhibitors for cancer therapy	31
MedKG: enabling drug discovery through a unified biomedical knowledge graph	31
Coumarin derivatives containing the 1,3,4 oxadiazole/thiadiazole moiety discovered as potential anti-tobacco mosaic virus agents	28
Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents	28

Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors	27
Harnessing virtual screening and MD simulations: a multistage approach to identifying potent and nontoxic agonists for protein kinase A	27
Green synthesis, anti-inflammatory evaluation and molecular docking of novel pyridines via one pot multi-component reaction using ultrasonic irradiation	27
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents	26
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics	25
Effect of PET-MPs exposure on the toxicology of PCOS: a multi-platform computational toxicology investigation	25
Computational mechanistic insight of fungal metabolites for novel acetylcholinesterase inhibitors	24
Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors	24
Integrated LC-Orbitrap-MS and network pharmacology decipher the pharmacological basis of Eucommiae folium in treating rheumatoid arthritis	24
Design of inhibitors to Klebsiella pneumoniae aspartate semialdehyde dehydrogenase towards hospital-acquired infections	24
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	24
Mechanism of Artemisia annua L. in the treatment of acute myocardial infarction: network pharmacology, molecular docking and in vivo validation	24
Synthesis and multi-target evaluation of 2-(2-phenylethyl)/2,3-styrylchromone derivatives as potential anti-Alzheimer’s disease agents	24
Correction: Discovery of novel 4-trifluoromethyl-2-anilinoquinoline derivatives as potential anti-cancer agents targeting SGK1	23
Designing a multi-epitope vaccine candidate against pandemic influenza a virus: an immunoinformatics and structural vaccinology approach	23
Identifying potent inhibitors for Mycobacterium tuberculosis MabA (FabG1)	23
Synthetic account on indoles and their analogues as potential anti-plasmodial agents	23
Integrating network pharmacology, molecular docking, and bioinformatics to explore the mechanism of sparganii rhizoma in the treatment of laryngeal cancer	22
1,8-naphthalimide-based DNA intercalators and anticancer agents: a systematic review	22
A survey of isatin hybrids and their biological properties	21
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies	21
Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells	21
Ligand and structure-based virtual screening approaches in drug discovery: minireview	21
Thiadiazole based β-carboline derivatives as potential α-glucosidase inhibitors: design, synthesis, and bioactivity evaluation	21
Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy	21
Design, synthesis, X-ray crystal structure, and antimicrobial evaluation of novel quinazolinone derivatives containing the 1,2,4-triazole Schiff base moiety and an isopropanol linker	20
Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity	20
Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling	20
Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation	20
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies	20
PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs	19
GraphkmerDTA: integrating local sequence patterns and topological information for drug-target binding affinity prediction and applications in multi-target anti-Alzheimer’s drug discovery	19
Exploring molecular frameworks for modulating NLRP3-driven neuroinflammation in Alzheimer’s disease	19
Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern	19
Validation of quercetin in the treatment of colon cancer with diabetes via network pharmacology, molecular dynamics simulations, and in vitro experiments	19
Discovery of novel purine analogues against breast cancer selectively targeting CDK2: optimization, synthesis, biological evaluation and docking study	18
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecula	18
Targeting cyclin-dependent kinase 11: a computational approach for natural anti-cancer compound discovery	18
Novel dual inhibitor targeting FAAH and sEH: Design, synthesis, and in-vitro evaluation of oxadiazole analogues	18
An efficient eco-friendly, simple, and green synthesis of some new spiro-N-(4-sulfamoyl-phenyl)-1,3,4-thiadiazole-2-carboxamide derivatives as potential inhibitors of SARS-CoV-2 proteases: drug-likene	18
Identification of potential Akt activators: a ligand and structure-based computational approach	18
Integrative transcriptomic and structural analysis identifies PTGS2 as a key target in ischemic stroke associated with neuroinflammation	18
Repurposed pharmacotherapy: targeting cathepsin L with repurposed drugs in virtual screening	18
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations	18
Green preparation of new pyrimidine triazole derivatives via one-pot multicomponent reactions of guanidine	18
Correction: 1-Styryl-1,3-diketones in the synthesis of spiro[oxindole-3,2′-pyrrolidines] with notable anticancer activity	18
In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs	17
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease	17
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets	17
Pyrazoline Spiro-oxindole tethered 1,2,3-triazole hybrids: Design, synthesis, antimicrobial efficacy and molecular modelling studies	17

Discovery of natural products as influenza neuraminidase inhibitors: in silico screening, in vitro validation, and molecular dynamic simulation studies	17
Discovery of newer pyrazole derivatives with potential anti-tubercular activity via 3D-QSAR based pharmacophore modelling, virtual screening, molecular docking and molecular dynamics simulation studie	17
Exploration of NMI-MsCl mediated amide bond formation for the synthesis of novel 3,5-substituted-1,2,4-oxadiazole derivatives: synthesis, evaluation of anti-inflammatory activity and molecular docking	17
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	17
100 years of isocyanide-based multicomponent reactions	17
Molecular diversity turns 30	17
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor	17
Machine learning-based classification models for non-covalent Bruton’s tyrosine kinase inhibitors: predictive ability and interpretability	16
Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors	16
Synthesis, molecular docking, molecular dynamic simulation and biological evaluation of novel 3,4-dihydropyridine derivatives as potent antituberculosis agents	16
An overview on pharmaceutical applications of phosphodiesterase enzyme 5 (PDE5) inhibitors	16
Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods	16
Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations	16
Computational framework for minimizing off-target toxicity in capecitabine treatment using natural compounds	16
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation	16
Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations	16
Investigating Vitamin D3’s anticancer mechanisms in MCF-7 cells: a network pharmacology and omics technology approach	16
Porphyrin/metalloporphyrin and their conjugates: a promising platform for drug delivery	16
Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis	16
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines	16
HFIP-driven Schmidt-type reaction enables chromone-3-carbonitriles and its applications	16
Valencene as a novel potential downregulator of THRB in NSCLC: network pharmacology, molecular docking, molecular dynamics simulation, ADMET analysis, and in vitro analysis	15
Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application	15
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy	15
Anti-cystitis glandularis action exerted by glycyrrhetinic acid: bioinformatics analysis and molecular validation	15
The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach	15
A label-free cell-based screening identifies enhydrin as a novel natural antagonist of the histamine H1 receptor	15
Structure-guided identification of potential inhibitors of MurB from S. typhimurium LT2 strain: towards therapeutic development against multidrug resistance	15
Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors	15
In silico and in vitro studies for the identification of small molecular inhibitors from Euphorbia hirta Linn for rheumatoid arthritis: targeting TNF-α-mediated inflammation	14
Microwave-assisted enzymatic synthesis of geraniol esters in solvent-free systems: optimization of the reaction parameters, purification and characterization of the products, and biocatalyst reuse	14
Identification of allosteric inhibitor against AKT1 through structure-based virtual screening	14
A review on pyrimidine-based pharmacophore as a template for the development of hybrid drugs with anticancer potential	14
Benzimidazole scaffold as a potent anticancer agent with different mechanisms of action (2016–2023)	14
Exploring OmpA of Orientia tsutsugamushi to design novel multi-epitope vaccine against scrub typhus: an immunoinformatics approach	14
Machine learning, network pharmacology, and molecular dynamics reveal potent cyclopeptide inhibitors against dengue virus proteins	14
Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents	14
Synthesis of pyrano-pyrimidines: recent advances in catalysis by magnetically recoverable nanocatalysts	14
Chemical similarity of molecules with physiological response	14
Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications	13
An overview: total synthesis of arborisidine, and arbornamine	13
Advances in cyclotide research: bioactivity to cyclotide-based therapeutics	13
Correction: Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells	13
Investigation of small molecules disrupting dengue virus assembly by inhibiting capsid protein and blocking RNA encapsulation	13
Three finger toxins of elapids: structure, function, clinical applications and its inhibitors	13
Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives	13
Elevating pyrrole derivative synthesis: a three-component revolution	13
Exploring potential biomarkers and lead molecules in gastric cancer by network biology, drug repurposing and virtual screening strategies	13
Design, synthesis, and mechanism study of novel tetrahydroisoquinoline derivatives as antifungal agents	13
Understanding the conformational dynamics of PI3Kα due to helical domain mutations: insights from Markov state model analysis	13
Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis	13
Synthesis and biological evaluation of novel Kojic acid-cinnamic acid hybrids as tyrosinase inhibitors	13
Structure-based design and synthesis of novel FXIa inhibitors targeting the S2' subsite for enhanced antithrombotic efficacy	13
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy	13
Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones	13
ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet	13
General structure-activity relationship models for the inhibitors of Adenosine receptors: A machine learning approach	13
LGBM-ACp: an ensemble model for anticancer peptide prediction and in silico screening with potential drug targets	13
Design strategies, structural insights, and biological potential of amyloid-beta inhibitors in Alzheimer’s disease	13
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles	12
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds	12
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives	12
Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation	12
AI and ML for small molecule drug discovery in the big data era III	12
Computational screening for natural compounds as potential immune checkpoint inhibitors against TIGIT, a new avenue in cancer immunotherapy	12
Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study	12
Structural analysis of the impact of germline mutations of p16 in melanoma prone families	12
Fluopyram analogues containing an indole moiety: synthesis, biological activity and molecular docking study	12
Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer’s disease therapeutics	12
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers	12
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson’s disease	12
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach	12
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis	11
Synthesis and studies of new purines/pyrimidine derivatives as multi-targeted agents involving various receptor sites in the immune system	11
Magnetically recoverable Fe3O4 nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study	11
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	11
Repurposed drugs as PCSK9-LDLR disruptors for lipid lowering and cardiovascular disease therapeutics	11
New pyrazole-based derivatives targeting MmpL3 transporter in Mycobacterium tuberculosis: design, synthesis, biological evaluation and molecular docking studies	11
Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity	11
Discovery of N-[2-(4-methylquinolin-2-yl)phenyl]acetamidine as a new potent nitric oxide synthase inhibitor against glioma progression	11

Synthesis of porphyrin-formononetin derivatives and their anti-tumor activity studies	11
Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies	11
Application progress of deep generative models in de novo drug design	11
Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae	11
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3	11
Advancements of anticancer agents by targeting the Hippo signalling pathway: biological activity, selectivity, docking analysis, and structure–activity relationship	11
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus	11
Design, synthesis and evaluation of benzothiazole-derived phenyl thioacetamides as dual inhibitors of monoamine oxidases and cholinesterases	11
Current advances in the structure–activity relationship (SAR) analysis of the old/new 18-kDa translocator protein ligands	10
Design, synthesis and SARS-CoV‑2 main protease inhibitory activities of 2-arylthiomethyl-6-bromoindole derivatives	10
Exploring Lamiaceae diterpenoids as potential multitarget therapeutics for leishmaniasis and chagas disease	10
Click Chemistry: an overview and recent updates in the medicinal attributes of click-derived heterocycles	10
Gold-catalyzed carbocyclization and imidization of alkyne-tethered diazo compounds with nitrosoarenes for the synthesis of nitrones and naphthalene derivatives	10
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	10
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations	10
You must be flexible enough to be trained, Mr. Dynamics simulator	10
Study on the mechanism of Gastrodiae Rhizoma, Lycii Fructus, and Ziziphi Spinosae Semen in sedation and tranquillising mind	10
Incorporation of a rigid 1,3-diketone-containing fragment led to significantly improved AXL inhibitory activity: design, synthesis, and SAR of the anilinopyrimidine AXL inhibitors	10
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A	10
An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential	10
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study	10
Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation	10
Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking	10
Immunoinformatics investigation on pathogenic Escherichia coli proteome to develop an epitope-based peptide vaccine candidate	10
Identifying dormancy-associated enzymes in Mycobacterium tuberculosis through a computational pipeline integrating flux balance analysis and metabolic modeling	10
Destabilisation of Alzheimer’s amyloid-β protofibrils by Baicalein: mechanistic insights from all-atom molecular dynamics simulations	10
Drug repurposing for renin inhibition: identifying panobinostat for hypertension management	10
An efficient synthesis of functionalized β-amino- and β-hydrazinoalkylphosphonates by three-component reaction between trialkyl phosphites, dialkyl acetylenedicarboxylates and aromatic amines or hydra	10
Deep learning in the discovery of antiviral peptides and peptidomimetics: databases and prediction tools	10
Novel pyrazole carboxylate derivatives as lonazolac bioisosteres with selective COX-2 inhibition: design, synthesis and anti-inflammatory activity	10
Formation of bis-spiropyrrolidines from isatin, secondary amines, and alkylidene Meldrum’s acids	10
Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists	10
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking	10
Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors	10
Combination of ligand‑based and structure‑based virtual screening for the discovery of novel Janus kinase 2 inhibitors against philadelphia-negative myeloproliferative neoplasms	9
Computer-aided ligand identification of capsaicinoids and their potential functions in metabolic diseases	9
Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	9
A consecutive synthesis of spiro[cyclopenta[b]pyrrole-5,2′-indene] derivatives via spirocyclization/annulation reactions	9
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment	9
Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention	9
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents	9
iDCNNPred: an interpretable deep learning model for virtual screening and identification of PI3Ka inhibitors against triple-negative breast cancer	9
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease	9
Structure-based screening of small-molecule interleukin-23 inhibitors inspired by monoclonal antibody interactions	9
Innovative cascade reaction for 2H-indazole derivative synthesis	9
Biocomputational screening of natural compounds targeting 15-hydroxyprostaglandin dehydrogenase to improve skeletal muscle during aging	9
A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method	9
Celastrol-Ligustrazine compound proven to be a novel drug candidate for idiopathic pulmonary fibrosis by intervening in the TGF-β1 mediated pathways-an experimental in vitro and vivo study	9
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation	9
Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole	9
Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells	9
Design, synthesis, and in vitro and in vivo anticancer activity of mitochondrial targeted ferulic acid derivatives	9
Monoamine oxidase inhibition properties of 2,1-benzisoxazole derivatives	9
Design, synthesis, and mechanistic evaluation of alepterolic acid derivatives incorporating indole and piperazine moieties as anticancer agents targeting breast cancer	9
Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation	9
Discovery of novel quinazoline derivatives containing trifluoromethyl against cell proliferation by targeting werner helicase	9
Discovery of FLF-15 as a novel selective inhibitor of ADAM17 to prevent hepatocellular carcinoma metastasis	9
Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0)	9
Design, synthesis and biological evaluation of novel dualaction statin conjugates with triglyceride and cholesterol lowering activities	9
Synthesis and characterization of novel bis(thiosemicarbazone) complexes and investigation of their acetylcholinesterase and glutathione S-transferase activities with in silico and in vitro studies	9
Inhibition of amyloid-beta aggregation by phenyl butyric acid analogs and bile acids: a comprehensive in silico study	9
Taiwan Chingguan Yihau may improve post-COVID-19 respiratory complications through PI3K/AKT, HIF-1, and TNF signaling pathways revealed by network pharmacology analysis	9
Correction to: Outliers in SAR and QSAR: 4. effects of allosteric protein–ligand interactions on the classical quantitative structure–activity relationships	9
Investigation into in silico and in vitro approaches for inhibitors targeting MCM10 in Leishmania donovani: a comprehensive study	9
Synthesis, biological assessment, and computational investigations of nifedipine and monastrol analogues as anti-leishmanial major and anti-microbial agents	9
Identification of novel potential cathepsin-B inhibitors through pharmacophore-based virtual screening, molecular docking, and dynamics simulation studies for the treatment of Alzheimer’s disease	9
Synthesis of novel estradiol bisselenocyanate with unique 2-selenocyano-17-selenocyanoesteryl structure and evaluation of antitumor activity	8
Droperidol as a potential inhibitor of acyl-homoserine lactone synthase from A. baumannii: insights from virtual screening, MD simulations and MM/PBSA calculations	8
Design and synthesis of novel pyrimidine-pyrazole hybrids with dual anticancer and anti-inflammatory effects targeting BRAFV600E and JNK	8
Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study	8
Computational screening of umami tastants using deep learning	8
New tetrazolopyrrolidine-1,2,3-triazole analogues as potent anticancer agents: design, synthesis and molecular docking studies	8
Repurposing of FDA-approved drugs against oligomerization domain of dengue virus NS1 protein: a computational approach	8
Integrating machine learning and structural dynamics to explore B-cell lymphoma-2 inhibitors for chronic lymphocytic leukemia therapy	8
Synthesis and antifungal activities of small molecule arylthiazolamine derivatives	8
Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs	8
Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer	8
An updated literature on BRAF inhibitors (2018–2023)	8
A scaffold repositioning approach: dihydroBenzoImidazoTriazineDione (BITD) derivatives as selective ALDH1A1 inhibitors	8
Quinoline and quinolone carboxamides: A review of anticancer activity with detailed structure–activity relationship analysis	8
Molecular mechanism of Acanthopanax senticosus in the treatment of Alzheimer’s disease based on network pharmacology and molecular docking	8
A novel strategy to bind pyrimidine sulfonamide derivatives with odd even chains: exploration of their design, synthesis and biological activity evaluation	8
Design and synthesis of 2-amino-4-(trifluoromethyl)pyrimidine derivatives as potential Werner-dependent antiproliferative agents	8
Synthesis, antitumor evaluation and computational study of thiazolidinone derivatives of dehydroabietic acid-based B ring-fused-thiazole	8
Anticancer activity, DFT study, ADMET prediction, and molecular docking of novel α-sulfamidophosphonates	8
Design, synthesis, biological evaluation and computational studies of novel phthalimides as dual COX-2/5-LOX inhibitors	8
Quinazoline-sulfonamide hybrids as multitarget anticancer agents: inhibition of carbonic anhydrase IX/XII isoforms and VEGFR-2 with in vitro and in silico validation	8
One-pot synthesis and biological evaluation of substituted 7-chloroindolizines as antimicrobial, antioxidant, and anti-inflammatory agents	8
Classification models for predicting the bioactivity of pan-TRK inhibitors and SAR analysis	8
Dual inhibition of AChE and MAO-B in Alzheimer’s disease: machine learning approaches and model interpretations	8
Design, synthesis and neuraminidase inhibitory activity of 4-methyl-5-(3-phenylacryloyl) thiazoles	8
Screening for antimicrobial and antioxidant activities of quinazolinone based isoxazole and isoxazoline derivatives, synthesis and In silico studies	8
Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents	8
A bibliometric analysis of the Cheminformatics/QSAR literature (2000–2023) for predictive modeling in data science using the SCOPUS database	7
Strategic 1,n-migration of boronate complexes: a novel platform for remote C–C bond construction	7