Molecular Diversity

Article	Citations
Biophysical characterization and in silico analysis of natural and synthetic compounds targeting Listeria monocytogenes HtrA protease	130
Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis	87
Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions	80
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study	72
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics	68
A facile synthesis of chromeno[3,4-c]spiropyrrolidine indenoquinoxalines via 1,3-dipolar cycloadditions	67
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	54
Correction: Machine learning-based activity prediction of phenoxy-imine catalysts and its structure–activity relationship study	52
Anti-TMV activity based flavonol derivatives containing piperazine sulfonyl: Design, synthesis and mechanism study	47
Pyroptosis and chemical classification of pyroptotic agents	46
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors	43
Computational design of PD-L1 small molecule inhibitors for cancer therapy	42
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	38
Synthesis of new sulfonamides from sulfamethizole: in vitro antitubercular and antimicrobial activities supported by molecular docking, molecular dynamics, and ADME studies	35
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations	34
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183	34
Unleashing the potential of traditional Chinese medicine: a computational approach to discovering drug targets utilizing the CSLN and molecular dynamics	34
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations	33
MedKG: enabling drug discovery through a unified biomedical knowledge graph	33
Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents	32
In silico screening of phytochemicals against chromatin modifier, SETD7 for remodeling of the immunosuppressive tumor microenvironment in renal cancer	31
(-)-Epicatechin metabolites as a GPER ligands: a theoretical perspective	29
An update on current type 2 diabetes mellitus (T2DM) druggable targets and drugs targeting them	29
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	27
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	27

Coumarin derivatives containing the 1,3,4 oxadiazole/thiadiazole moiety discovered as potential anti-tobacco mosaic virus agents	26
Harnessing virtual screening and MD simulations: a multistage approach to identifying potent and nontoxic agonists for protein kinase A	26
Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity	26
Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors	25
Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors	24
Green synthesis, anti-inflammatory evaluation and molecular docking of novel pyridines via one pot multi-component reaction using ultrasonic irradiation	24
A survey of isatin hybrids and their biological properties	24
Integrating network pharmacology, molecular docking, and bioinformatics to explore the mechanism of sparganii rhizoma in the treatment of laryngeal cancer	24
Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy	24
Correction: Water-soluble platinum(II)-porphyrin based on oxygen response for cell hypoxia imaging	24
Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells	24
Synthetic account on indoles and their analogues as potential anti-plasmodial agents	23
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents	22
Designing a multi-epitope vaccine candidate against pandemic influenza a virus: an immunoinformatics and structural vaccinology approach	22
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics	22
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	21
Effect of PET-MPs exposure on the toxicology of PCOS: a multi-platform computational toxicology investigation	21
Design, synthesis, and biological evaluation of quinoxalinyl and quinolinyl derivatives as ALK5 inhibitors	21
Integrated LC-Orbitrap-MS and network pharmacology decipher the pharmacological basis of Eucommiae folium in treating rheumatoid arthritis	21
1,8-naphthalimide-based DNA intercalators and anticancer agents: a systematic review	20
Design of inhibitors to Klebsiella pneumoniae aspartate semialdehyde dehydrogenase towards hospital-acquired infections	20
Exploration of the protein and pharmacological landscape of monkeypox virus treatment: from entry point to end point	20
Mechanism of Artemisia annua L. in the treatment of acute myocardial infarction: network pharmacology, molecular docking and in vivo validation	20
Computational mechanistic insight of fungal metabolites for novel acetylcholinesterase inhibitors	20
Synthesis and multi-target evaluation of 2-(2-phenylethyl)/2,3-styrylchromone derivatives as potential anti-Alzheimer’s disease agents	20
Identifying potent inhibitors for Mycobacterium tuberculosis MabA (FabG1)	20
Correction: Discovery of novel 4-trifluoromethyl-2-anilinoquinoline derivatives as potential anti-cancer agents targeting SGK1	19
Ligand and structure-based virtual screening approaches in drug discovery: minireview	19
Thiadiazole based β-carboline derivatives as potential α-glucosidase inhibitors: design, synthesis, and bioactivity evaluation	19
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies	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
Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity	18
Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling	18
Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation	18
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	18
Integrating modern computational techniques elevates binding mode identification for molecular fragments	18
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	18
Validation of quercetin in the treatment of colon cancer with diabetes via network pharmacology, molecular dynamics simulations, and in vitro experiments	18
Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern	18
Synthetic strategies for small molecule compounds for the treatment of Parkinson’s disease: targeting α-synuclein	18
PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs	17
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies	17
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecula	17
Identification of potential Akt activators: a ligand and structure-based computational approach	17
Design, synthesis, and antibacterial efficacy of new methylene disalicylic acid/1,3,4-oxadiazole hybrids as dual inhibitors of DNA gyrase and topoisomerase IV	17
Discovery of novel purine analogues against breast cancer selectively targeting CDK2: optimization, synthesis, biological evaluation and docking study	17
Repurposed pharmacotherapy: targeting cathepsin L with repurposed drugs in virtual screening	17
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	17
Exploring molecular frameworks for modulating NLRP3-driven neuroinflammation in Alzheimer’s disease	17

GraphkmerDTA: integrating local sequence patterns and topological information for drug-target binding affinity prediction and applications in multi-target anti-Alzheimer’s drug discovery	17
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	17
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation	17
Discovery of natural products as influenza neuraminidase inhibitors: in silico screening, in vitro validation, and molecular dynamic simulation studies	16
Integrative transcriptomic and structural analysis identifies PTGS2 as a key target in ischemic stroke associated with neuroinflammation	16
Novel dual inhibitor targeting FAAH and sEH: Design, synthesis, and in-vitro evaluation of oxadiazole analogues	16
Correction: 1-Styryl-1,3-diketones in the synthesis of spiro[oxindole-3,2′-pyrrolidines] with notable anticancer activity	16
In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs	16
Targeting cyclin-dependent kinase 11: a computational approach for natural anti-cancer compound discovery	16
Synthesis, molecular docking, molecular dynamic simulation and biological evaluation of novel 3,4-dihydropyridine derivatives as potent antituberculosis agents	16
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor	15
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	15
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets	15
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	15
Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations	15
Molecular insights into anti-cancer cyclotides and their interaction with breast cancer targets: an in silico study	15
A systematic computational study of acridine derivatives through conceptual density functional theory	15
Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches	15
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease	15
HFIP-driven Schmidt-type reaction enables chromone-3-carbonitriles and its applications	15
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines	15
Molecular diversity turns 30	15
Pyrazoline Spiro-oxindole tethered 1,2,3-triazole hybrids: Design, synthesis, antimicrobial efficacy and molecular modelling studies	15
Predictive bioactivity modeling and structural binding analysis for the identification of potential SMYD3 modulators	15
An overview on pharmaceutical applications of phosphodiesterase enzyme 5 (PDE5) inhibitors	15
100 years of isocyanide-based multicomponent reactions	15
Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods	14
Computational framework for minimizing off-target toxicity in capecitabine treatment using natural compounds	14
Investigating Vitamin D3’s anticancer mechanisms in MCF-7 cells: a network pharmacology and omics technology approach	14
Machine learning-based classification models for non-covalent Bruton’s tyrosine kinase inhibitors: predictive ability and interpretability	14
Palladium-catalyzed Suzuki–Miyaura and Buchwald–Hartwig cross-coupling reactions towards the synthesis of pharmacologically potent pyrimidine-based molecules	14
Exploring OmpA of Orientia tsutsugamushi to design novel multi-epitope vaccine against scrub typhus: an immunoinformatics approach	14
Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors	14
Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors	13
Benzimidazole scaffold as a potent anticancer agent with different mechanisms of action (2016–2023)	13
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy	13
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	13
Synthesis of pyrano-pyrimidines: recent advances in catalysis by magnetically recoverable nanocatalysts	13
Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations	13
Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis	13
A label-free cell-based screening identifies enhydrin as a novel natural antagonist of the histamine H1 receptor	13
Anti-cystitis glandularis action exerted by glycyrrhetinic acid: bioinformatics analysis and molecular validation	13
Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application	13
Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety	13
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	13
Valencene as a novel potential downregulator of THRB in NSCLC: network pharmacology, molecular docking, molecular dynamics simulation, ADMET analysis, and in vitro analysis	13
Synthesis of carbazole and naphthyl-pyrimidine-based inhibitors of Xanthomonas for tomato bacterial spot management	13
The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach	13
Structure-guided identification of potential inhibitors of MurB from S. typhimurium LT2 strain: towards therapeutic development against multidrug resistance	13
Identification of allosteric inhibitor against AKT1 through structure-based virtual screening	13
ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet	12
Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents	12
Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives	12
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles	12
Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches	12
Porphyrin/metalloporphyrin and their conjugates: a promising platform for drug delivery	12
AI and ML for small molecule drug discovery in the big data era III	12
Recent advances in carbonyl infused bis-pyrazoles: relevance, synthetic developments and biological significance	12
Computational screening for natural compounds as potential immune checkpoint inhibitors against TIGIT, a new avenue in cancer immunotherapy	12
A review on pyrimidine-based pharmacophore as a template for the development of hybrid drugs with anticancer potential	12
A predictive acetylcholinesterase inhibition model: an integrated computational approach on alkaloids and synthetic derivatives	12
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds	12
Correction: Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells	12
Advances in cyclotide research: bioactivity to cyclotide-based therapeutics	11
Chemical similarity of molecules with physiological response	11
Design strategies, structural insights, and biological potential of amyloid-beta inhibitors in Alzheimer’s disease	11
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy	11
Fluopyram analogues containing an indole moiety: synthesis, biological activity and molecular docking study	11
Exploring potential biomarkers and lead molecules in gastric cancer by network biology, drug repurposing and virtual screening strategies	11
Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications	11
Elevating pyrrole derivative synthesis: a three-component revolution	11
Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones	11
MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5	11
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers	11
Investigation of small molecules disrupting dengue virus assembly by inhibiting capsid protein and blocking RNA encapsulation	11
Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis	11
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach	11
Three finger toxins of elapids: structure, function, clinical applications and its inhibitors	11
Design, synthesis, and mechanism study of novel tetrahydroisoquinoline derivatives as antifungal agents	11
Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer’s disease therapeutics	11

Structure-based design and synthesis of novel FXIa inhibitors targeting the S2' subsite for enhanced antithrombotic efficacy	11
Machine learning, network pharmacology, and molecular dynamics reveal potent cyclopeptide inhibitors against dengue virus proteins	11
General structure-activity relationship models for the inhibitors of Adenosine receptors: A machine learning approach	11
An overview: total synthesis of arborisidine, and arbornamine	11
Synthesis and biological evaluation of novel Kojic acid-cinnamic acid hybrids as tyrosinase inhibitors	11
Understanding the conformational dynamics of PI3Kα due to helical domain mutations: insights from Markov state model analysis	11
LGBM-ACp: an ensemble model for anticancer peptide prediction and in silico screening with potential drug targets	11
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	10
Advancements of anticancer agents by targeting the Hippo signalling pathway: biological activity, selectivity, docking analysis, and structure–activity relationship	10
Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae	10
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus	10
Structural analysis of the impact of germline mutations of p16 in melanoma prone families	10
Discovery of N-[2-(4-methylquinolin-2-yl)phenyl]acetamidine as a new potent nitric oxide synthase inhibitor against glioma progression	10
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis	10
Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation	10
Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies	10
Application progress of deep generative models in de novo drug design	10
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson’s disease	10
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives	10
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	10
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	10
Synthesis of porphyrin-formononetin derivatives and their anti-tumor activity studies	10
Repurposed drugs as PCSK9-LDLR disruptors for lipid lowering and cardiovascular disease therapeutics	10
Design, synthesis and evaluation of benzothiazole-derived phenyl thioacetamides as dual inhibitors of monoamine oxidases and cholinesterases	10
New pyrazole-based derivatives targeting MmpL3 transporter in Mycobacterium tuberculosis: design, synthesis, biological evaluation and molecular docking studies	10
Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists	9
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	9
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3	9
Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity	9
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A	9
Destabilisation of Alzheimer’s amyloid-β protofibrils by Baicalein: mechanistic insights from all-atom molecular dynamics simulations	9
Discovery of isoindoline-2(1H)-carboxamide STING inhibitors as anti-inflammatory agents	9
Click Chemistry: an overview and recent updates in the medicinal attributes of click-derived heterocycles	9
Synthesis and studies of new purines/pyrimidine derivatives as multi-targeted agents involving various receptor sites in the immune system	9
Novel pyrazole carboxylate derivatives as lonazolac bioisosteres with selective COX-2 inhibition: design, synthesis and anti-inflammatory activity	9
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations	9
Design, synthesis, characterization, computational analysis, structure-activity relationship, and investigation of the anticancer potential of novel dibromodibenzoazepine-based hybrid structures	9
An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential	9
Design, synthesis and SARS-CoV‑2 main protease inhibitory activities of 2-arylthiomethyl-6-bromoindole derivatives	9
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study	9
Magnetically recoverable Fe3O4 nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study	9
An efficient synthesis of functionalized β-amino- and β-hydrazinoalkylphosphonates by three-component reaction between trialkyl phosphites, dialkyl acetylenedicarboxylates and aromatic amines or hydra	9
Immunoinformatics investigation on pathogenic Escherichia coli proteome to develop an epitope-based peptide vaccine candidate	9
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	9
Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking	9
Formation of bis-spiropyrrolidines from isatin, secondary amines, and alkylidene Meldrum’s acids	9
Current advances in the structure–activity relationship (SAR) analysis of the old/new 18-kDa translocator protein ligands	8
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system	8
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	8
Synthesis, biological assessment, and computational investigations of nifedipine and monastrol analogues as anti-leishmanial major and anti-microbial agents	8
Deep learning in the discovery of antiviral peptides and peptidomimetics: databases and prediction tools	8
You must be flexible enough to be trained, Mr. Dynamics simulator	8
Identifying dormancy-associated enzymes in Mycobacterium tuberculosis through a computational pipeline integrating flux balance analysis and metabolic modeling	8
Gold-catalyzed carbocyclization and imidization of alkyne-tethered diazo compounds with nitrosoarenes for the synthesis of nitrones and naphthalene derivatives	8
Taiwan Chingguan Yihau may improve post-COVID-19 respiratory complications through PI3K/AKT, HIF-1, and TNF signaling pathways revealed by network pharmacology analysis	8
Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention	8
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation	8
Discovery of FLF-15 as a novel selective inhibitor of ADAM17 to prevent hepatocellular carcinoma metastasis	8
Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation	8
Inhibition of amyloid-beta aggregation by phenyl butyric acid analogs and bile acids: a comprehensive in silico study	8
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents	8
A consecutive synthesis of spiro[cyclopenta[b]pyrrole-5,2′-indene] derivatives via spirocyclization/annulation reactions	8
Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	8
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	8
Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors	8
Exploring Lamiaceae diterpenoids as potential multitarget therapeutics for leishmaniasis and chagas disease	8
Design, synthesis and biological evaluation of novel dualaction statin conjugates with triglyceride and cholesterol lowering activities	8
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment	8
Biocomputational screening of natural compounds targeting 15-hydroxyprostaglandin dehydrogenase to improve skeletal muscle during aging	8
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	8
Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells	8
Computer-aided ligand identification of capsaicinoids and their potential functions in metabolic diseases	8
Innovative cascade reaction for 2H-indazole derivative synthesis	8
Synthesis of redox-responsive polyurethane nanocapsules for small-molecule delivery and antitumor evaluation on human leukemia K562 cells	8
Combination of ligand‑based and structure‑based virtual screening for the discovery of novel Janus kinase 2 inhibitors against philadelphia-negative myeloproliferative neoplasms	8
Structure-based screening of small-molecule interleukin-23 inhibitors inspired by monoclonal antibody interactions	8
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking	8
Drug repurposing for renin inhibition: identifying panobinostat for hypertension management	8
Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation	8
Study on the mechanism of Gastrodiae Rhizoma, Lycii Fructus, and Ziziphi Spinosae Semen in sedation and tranquillising mind	8
Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0)	8
Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole	8
A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method	8
Discovery of novel quinazoline derivatives containing trifluoromethyl against cell proliferation by targeting werner helicase	8