Molecular Diversity

Article	Citations
Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions	130
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study	78
Synthesis of new sulfonamides from sulfamethizole: in vitro antitubercular and antimicrobial activities supported by molecular docking, molecular dynamics, and ADME studies	78
An update on current type 2 diabetes mellitus (T2DM) druggable targets and drugs targeting them	70
Design and synthesis of anti-biofilm derivatives from phospholipid amides	67
Biophysical characterization and in silico analysis of natural and synthetic compounds targeting Listeria monocytogenes HtrA protease	64
In silico screening of phytochemicals against chromatin modifier, SETD7 for remodeling of the immunosuppressive tumor microenvironment in renal cancer	62
Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis	53
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	52
Correction: Machine learning-based activity prediction of phenoxy-imine catalysts and its structure–activity relationship study	46
Pyroptosis and chemical classification of pyroptotic agents	45
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors	43
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	42
Computational design of PD-L1 small molecule inhibitors for cancer therapy	40
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	37
Anti-TMV activity based flavonol derivatives containing piperazine sulfonyl: Design, synthesis and mechanism study	35
Enhancing the identification of malonylation sites using AlphaFold2 and ensemble learning	34
MedKG: enabling drug discovery through a unified biomedical knowledge graph	33
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183	32
Unleashing the potential of traditional Chinese medicine: a computational approach to discovering drug targets utilizing the CSLN and molecular dynamics	32
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics	32
Exploration of new azole derivatives containing ethanolamine moiety as anti-UC agents by inhibiting NF-κB/MAPK pathways	31
PDT evaluation of gallium based 3G photosensitizers against triple negative breast cancer	31
A facile synthesis of chromeno[3,4-c]spiropyrrolidine indenoquinoxalines via 1,3-dipolar cycloadditions	31
Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity	31

Advancements in antiviral activity of aza-heterocyclic compounds: a review	29
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
Recent advances in piperazine derivatives as antibacterial agents: a comprehensive review (2020–2024)	26
(-)-Epicatechin metabolites as a GPER ligands: a theoretical perspective	26
Discovery of 7-azaindole-3-acrylamide inhibitors of inflammasomes/IL-1β for the treatment of inflammatory bowel disease	26
Coumarin derivatives containing the 1,3,4 oxadiazole/thiadiazole moiety discovered as potential anti-tobacco mosaic virus agents	25
Identifying antivirals against influenza PA endonuclease with machine learning-based activity prediction, DFT optimization, and molecular dynamics simulation	25
Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents	24
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations	24
Designing a multi-epitope vaccine candidate against pandemic influenza a virus: an immunoinformatics and structural vaccinology approach	24
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations	24
Correction: Water-soluble platinum(II)-porphyrin based on oxygen response for cell hypoxia imaging	23
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics	23
Integrated LC-Orbitrap-MS and network pharmacology decipher the pharmacological basis of Eucommiae folium in treating rheumatoid arthritis	23
From code to cure: computational identification of LasR inhibitors to combat quorum sensing in P. aeruginosa	23
MMADPE: drug repositioning based on multi-hop graph Mamba aggregation with dual-modality graph positional encoding	22
Machine learning-based design, screening, and activity validation of topoisomerase I inhibitors	22
1,8-naphthalimide-based DNA intercalators and anticancer agents: a systematic review	22
Green synthesis, anti-inflammatory evaluation and molecular docking of novel pyridines via one pot multi-component reaction using ultrasonic irradiation	21
Integrating network pharmacology, molecular docking, and bioinformatics to explore the mechanism of sparganii rhizoma in the treatment of laryngeal cancer	21
Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells	21
Correction: Discovery of novel 4-trifluoromethyl-2-anilinoquinoline derivatives as potential anti-cancer agents targeting SGK1	20
Mechanism of Artemisia annua L. in the treatment of acute myocardial infarction: network pharmacology, molecular docking and in vivo validation	20
Synthesis and multi-target evaluation of 2-(2-phenylethyl)/2,3-styrylchromone derivatives as potential anti-Alzheimer’s disease agents	20
Novel oleanolic acid derivatives containing piperazine pyrimidine moieties: design, synthesis, and antimicrobial activity	20
Harnessing virtual screening and MD simulations: a multistage approach to identifying potent and nontoxic agonists for protein kinase A	19
Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16	19
Identifying potent inhibitors for Mycobacterium tuberculosis MabA (FabG1)	19
Computational mechanistic insight of fungal metabolites for novel acetylcholinesterase inhibitors	19
Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors	19
Design of inhibitors to Klebsiella pneumoniae aspartate semialdehyde dehydrogenase towards hospital-acquired infections	19
Ligand and structure-based virtual screening approaches in drug discovery: minireview	19
Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors	18
Exploration of the protein and pharmacological landscape of monkeypox virus treatment: from entry point to end point	18
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	18
A perspective on the synthetic methodologies and biological attributes of thiazole-hydrazone compounds: a medicinal chemistry-based investigation	18
Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy	18
Thiadiazole based β-carboline derivatives as potential α-glucosidase inhibitors: design, synthesis, and bioactivity evaluation	18
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents	18
Design, synthesis, and biological evaluation of quinoxalinyl and quinolinyl derivatives as ALK5 inhibitors	18
Synthetic account on indoles and their analogues as potential anti-plasmodial agents	17
Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern	17
A potent and selective PROTAC degrader of CDK9 as effective inhibitor of HIV-1 RNA synthesis	17
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	17
Targeting mTORC1/TGFB1 signaling with a novel Bergapten-Esculetin combination: a computational and experimental approach in idiopathic pulmonary fibrosis	17
Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity	17
A survey of isatin hybrids and their biological properties	17
Effect of PET-MPs exposure on the toxicology of PCOS: a multi-platform computational toxicology investigation	17
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies	17
Green preparation of new pyrimidine triazole derivatives via one-pot multicomponent reactions of guanidine	16

GraphkmerDTA: integrating local sequence patterns and topological information for drug-target binding affinity prediction and applications in multi-target anti-Alzheimer’s drug discovery	16
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies	16
PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs	16
Synthetic strategies for small molecule compounds for the treatment of Parkinson’s disease: targeting α-synuclein	16
Design, synthesis, and antibacterial efficacy of new methylene disalicylic acid/1,3,4-oxadiazole hybrids as dual inhibitors of DNA gyrase and topoisomerase IV	16
Discovery of novel purine analogues against breast cancer selectively targeting CDK2: optimization, synthesis, biological evaluation and docking study	16
Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling	16
Exploring molecular frameworks for modulating NLRP3-driven neuroinflammation in Alzheimer’s disease	16
Validation of quercetin in the treatment of colon cancer with diabetes via network pharmacology, molecular dynamics simulations, and in vitro experiments	16
Integrating modern computational techniques elevates binding mode identification for molecular fragments	16
Targeting cyclin-dependent kinase 11: a computational approach for natural anti-cancer compound discovery	15
Identification of potential Akt activators: a ligand and structure-based computational approach	15
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecula	15
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation	15
In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs	15
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	15
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	15
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations	15
Correction: 1-Styryl-1,3-diketones in the synthesis of spiro[oxindole-3,2′-pyrrolidines] with notable anticancer activity	15
Novel dual inhibitor targeting FAAH and sEH: Design, synthesis, and in-vitro evaluation of oxadiazole analogues	15
Rhodanine–Sulfonate hybrids targeting aldose reductase: Synthesis, in vitro inhibition, molecular docking, and cytotoxicity studies	15
Repurposed pharmacotherapy: targeting cathepsin L with repurposed drugs in virtual screening	15
Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation	15
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	15
Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches	15
100 years of isocyanide-based multicomponent reactions	15
Molecular insights into anti-cancer cyclotides and their interaction with breast cancer targets: an in silico study	14
Integrative transcriptomic and structural analysis identifies PTGS2 as a key target in ischemic stroke associated with neuroinflammation	14
Discovery of natural products as influenza neuraminidase inhibitors: in silico screening, in vitro validation, and molecular dynamic simulation studies	14
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease	14
Molecular diversity turns 30	14
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor	14
Synthesis, molecular docking, molecular dynamic simulation and biological evaluation of novel 3,4-dihydropyridine derivatives as potent antituberculosis agents	14
An overview on pharmaceutical applications of phosphodiesterase enzyme 5 (PDE5) inhibitors	13
Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations	13
A systematic computational study of acridine derivatives through conceptual density functional theory	13
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	13
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	13
Deoxynojirimycin derivatives as potent α-glucosidase inhibitors: in silico ADMET evaluation, molecular dynamics and in vitro validation studies	13
Anti-cystitis glandularis action exerted by glycyrrhetinic acid: bioinformatics analysis and molecular validation	13
Predictive bioactivity modeling and structural binding analysis for the identification of potential SMYD3 modulators	13
Pyrazoline Spiro-oxindole tethered 1,2,3-triazole hybrids: Design, synthesis, antimicrobial efficacy and molecular modelling studies	13
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines	13
The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach	13
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets	13
Synthesis of carbazole and naphthyl-pyrimidine-based inhibitors of Xanthomonas for tomato bacterial spot management	12
Computational framework for minimizing off-target toxicity in capecitabine treatment using natural compounds	12
A review on pyrimidine-based pharmacophore as a template for the development of hybrid drugs with anticancer potential	12
HFIP-driven Schmidt-type reaction enables chromone-3-carbonitriles and its applications	12
Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods	12
Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application	12
A label-free cell-based screening identifies enhydrin as a novel natural antagonist of the histamine H1 receptor	12
Palladium-catalyzed Suzuki–Miyaura and Buchwald–Hartwig cross-coupling reactions towards the synthesis of pharmacologically potent pyrimidine-based molecules	12
Structure-guided identification of potential inhibitors of MurB from S. typhimurium LT2 strain: towards therapeutic development against multidrug resistance	12
Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents	12
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy	12
Investigating Vitamin D3’s anticancer mechanisms in MCF-7 cells: a network pharmacology and omics technology approach	12
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	12
Porphyrin/metalloporphyrin and their conjugates: a promising platform for drug delivery	12
Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis	12
Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors	12
Structure-based pharmacophore modeling and DFT studies of Indian Ocean-derived red algal compounds as PI3Kα inhibitors	12
Valencene as a novel potential downregulator of THRB in NSCLC: network pharmacology, molecular docking, molecular dynamics simulation, ADMET analysis, and in vitro analysis	12
Exploring OmpA of Orientia tsutsugamushi to design novel multi-epitope vaccine against scrub typhus: an immunoinformatics approach	12
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	12
Machine learning-based classification models for non-covalent Bruton’s tyrosine kinase inhibitors: predictive ability and interpretability	12
Exploration of novel β-lactamase inhibitors against Klebsiella pneumoniae using fragment-based drug discovery approach	11
GRU-based de novo design and in-silico prioritization of EZH2 inhibitors	11
ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet	11
Effective virtual screening strategy toward JAK3 covalent inhibitors: combining multi‑conformational consensus calculation with covalent docking	11
Identification of allosteric inhibitor against AKT1 through structure-based virtual screening	11
Benzimidazole scaffold as a potent anticancer agent with different mechanisms of action (2016–2023)	11
MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5	11
Recent advances in carbonyl infused bis-pyrazoles: relevance, synthetic developments and biological significance	11
Design, synthesis, and mechanism study of novel tetrahydroisoquinoline derivatives as antifungal agents	11
Correction: Synthesis, anti-tumor evaluation, and mechanistic investigation of 3-indolylpyrazole phenoxyacetamide derivatives against chronic myeloid leukemia cells	11
AI and ML for small molecule drug discovery in the big data era III	11
Synthesis of pyrano-pyrimidines: recent advances in catalysis by magnetically recoverable nanocatalysts	11
Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations	11
Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety	11

Computational screening for natural compounds as potential immune checkpoint inhibitors against TIGIT, a new avenue in cancer immunotherapy	11
A transfer learning framework for PTP1B inhibitor activity prediction: differential modeling of natural and non-natural products with web platform implementation	11
Fluopyram analogues containing an indole moiety: synthesis, biological activity and molecular docking study	11
Synthesis and biological evaluation of novel Kojic acid-cinnamic acid hybrids as tyrosinase inhibitors	11
Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives	11
Mol-SGGI: an attention-guided comprehensive molecular multi-representation learning and adaptive fusion framework for molecular property prediction	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
Investigation of small molecules disrupting dengue virus assembly by inhibiting capsid protein and blocking RNA encapsulation	11
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds	10
Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets	10
Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer’s disease therapeutics	10
Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis	10
A comprehensive review of neural network-based approaches for drug–target interaction prediction	10
A predictive acetylcholinesterase inhibition model: an integrated computational approach on alkaloids and synthetic derivatives	10
Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches	10
Machine learning, network pharmacology, and molecular dynamics reveal potent cyclopeptide inhibitors against dengue virus proteins	10
Chemical similarity of molecules with physiological response	10
Exploring potential biomarkers and lead molecules in gastric cancer by network biology, drug repurposing and virtual screening strategies	10
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy	10
Elevating pyrrole derivative synthesis: a three-component revolution	10
Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications	10
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers	10
Design strategies, structural insights, and biological potential of amyloid-beta inhibitors in Alzheimer’s disease	10
Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones	10
Deep learning-enhanced QSAR modeling for predicting developmental neurotoxicity based on molecular initiating events from adverse outcome pathways	10
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles	10
Three finger toxins of elapids: structure, function, clinical applications and its inhibitors	9
Structure-based design and synthesis of novel FXIa inhibitors targeting the S2' subsite for enhanced antithrombotic efficacy	9
Multi-modal machine learning and molecular modelling reveal structurally diverse inhibitors of Mycobacterium tuberculosis protein tyrosine phosphatase B	9
Repurposed drugs as PCSK9-LDLR disruptors for lipid lowering and cardiovascular disease therapeutics	9
Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation	9
Application progress of deep generative models in de novo drug design	9
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	9
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives	9
Advances in cyclotide research: bioactivity to cyclotide-based therapeutics	9
Design, synthesis and evaluation of benzothiazole-derived phenyl thioacetamides as dual inhibitors of monoamine oxidases and cholinesterases	9
Discovery of N-[2-(4-methylquinolin-2-yl)phenyl]acetamidine as a new potent nitric oxide synthase inhibitor against glioma progression	9
Advancements of anticancer agents by targeting the Hippo signalling pathway: biological activity, selectivity, docking analysis, and structure–activity relationship	9
Structural analysis of the impact of germline mutations of p16 in melanoma prone families	9
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	9
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis	9
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach	9
Understanding the conformational dynamics of PI3Kα due to helical domain mutations: insights from Markov state model analysis	9
LGBM-ACp: an ensemble model for anticancer peptide prediction and in silico screening with potential drug targets	9
Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies	9
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson’s disease	9
SynerDTI: a synergistic deep learning framework for drug-target interaction prediction via global feature coordinated attention mechanism	9
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	9
New pyrazole-based derivatives targeting MmpL3 transporter in Mycobacterium tuberculosis: design, synthesis, biological evaluation and molecular docking studies	9
Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity	8
Molecular dynamics, MMGBSA, and docking studies of natural products conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK receptors	8
Novel pyrazole carboxylate derivatives as lonazolac bioisosteres with selective COX-2 inhibition: design, synthesis and anti-inflammatory activity	8
Bayesian active learning-aided structure-based virtual screening reveals novel inhibitors of mutant IDH1	8
DeepMCL-DTI: predicting drug-target interactions using multi-channel deep learning with attention mechanism	8
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations	8
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	8
Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking	8
Immunoinformatics investigation on pathogenic Escherichia coli proteome to develop an epitope-based peptide vaccine candidate	8
Destabilisation of Alzheimer’s amyloid-β protofibrils by Baicalein: mechanistic insights from all-atom molecular dynamics simulations	8
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study	8
Design and synthesis of novel thiazole/1,2,4-triazole/quinoline hybrids as antiproliferative agents, apoptosis inducers, immunomodulators, and multi-EGFR/BRAFV600E/HER-2 inhibitors	8
Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae	8
Magnetically recoverable Fe3O4 nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study	8
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus	8
An efficient synthesis of functionalized β-amino- and β-hydrazinoalkylphosphonates by three-component reaction between trialkyl phosphites, dialkyl acetylenedicarboxylates and aromatic amines or hydra	8
Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors	8
Design, synthesis, characterization, computational analysis, structure-activity relationship, and investigation of the anticancer potential of novel dibromodibenzoazepine-based hybrid structures	8
Computational insights and activity evaluation of novel SHP-2 inhibitors for targeting type 2 diabetes mellitus	8
An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential	8
Design, synthesis and SARS-CoV‑2 main protease inhibitory activities of 2-arylthiomethyl-6-bromoindole derivatives	8
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	8
Discovery of anti-glioblastoma natural products based on andrographolide derivatives: efficiently identifying potential multi-target and multifunctional molecules through the integration of in silico	8
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3	8
Synthesis of porphyrin-formononetin derivatives and their anti-tumor activity studies	8
Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists	8
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A	8
You must be flexible enough to be trained, Mr. Dynamics simulator	8
New 1,2,3-triazole-linked (±)-agrimonolide derivatives as anti-ulcerative colitis agents inhibiting JAK1/STAT3 pathways	8
Study on the mechanism of Gastrodiae Rhizoma, Lycii Fructus, and Ziziphi Spinosae Semen in sedation and tranquillising mind	8
Formation of bis-spiropyrrolidines from isatin, secondary amines, and alkylidene Meldrum’s acids	8
Discovery of isoindoline-2(1H)-carboxamide STING inhibitors as anti-inflammatory agents	8
Click Chemistry: an overview and recent updates in the medicinal attributes of click-derived heterocycles	8
Synthesis and studies of new purines/pyrimidine derivatives as multi-targeted agents involving various receptor sites in the immune system	8
Synthesis, biological assessment, and computational investigations of nifedipine and monastrol analogues as anti-leishmanial major and anti-microbial agents	7
Innovative cascade reaction for 2H-indazole derivative synthesis	7
Biocomputational screening of natural compounds targeting 15-hydroxyprostaglandin dehydrogenase to improve skeletal muscle during aging	7
Inhibition of amyloid-beta aggregation by phenyl butyric acid analogs and bile acids: a comprehensive in silico study	7
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment	7
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation	7
Unveiling the anticancer potential of medicinal plants: metabolomics and analytical tools in phytomedicine	7
Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0)	7
Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	7
Taiwan Chingguan Yihau may improve post-COVID-19 respiratory complications through PI3K/AKT, HIF-1, and TNF signaling pathways revealed by network pharmacology analysis	7
Design, synthesis and biological evaluation of novel dualaction statin conjugates with triglyceride and cholesterol lowering activities	7