Molecular Diversity

Article	Citations
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations	110
An update on current type 2 diabetes mellitus (T2DM) druggable targets and drugs targeting them	95
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	94
MedKG: enabling drug discovery through a unified biomedical knowledge graph	79
(-)-Epicatechin metabolites as a GPER ligands: a theoretical perspective	75
Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents	57
Biophysical characterization and in silico analysis of natural and synthetic compounds targeting Listeria monocytogenes HtrA protease	56
In silico screening of phytochemicals against chromatin modifier, SETD7 for remodeling of the immunosuppressive tumor microenvironment in renal cancer	53
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	47
Anti-TMV activity based flavonol derivatives containing piperazine sulfonyl: Design, synthesis and mechanism study	47
BF3-etherate promoted facile access to vinyloxyimidazopyridines: a metal-free sustainable approach	43
Computational design of PD-L1 small molecule inhibitors for cancer therapy	43
Pyroptosis and chemical classification of pyroptotic agents	39
Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity	39
Targeting UNC-51-like kinase 1 and 2 by lignans to modulate autophagy: possible implications in metastatic colorectal cancer	38
Discovery of ( ±)-3-(1H-pyrazol-1-yl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity	38
Morita–Baylis–Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia	36
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics	36
Correction to: Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development	35
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors	34
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations	33
Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions	33
Coumarin derivatives containing the 1,3,4 oxadiazole/thiadiazole moiety discovered as potential anti-tobacco mosaic virus agents	33
Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis	32
Correction: Machine learning-based activity prediction of phenoxy-imine catalysts and its structure–activity relationship study	31

First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183	31
Antibacterial natural products from microbial and fungal sources: a decade of advances	30
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study	30
Phosphorus–nitrogen compounds: part 53—synthesis, characterization, cytotoxic and antimicrobial activity, DNA interaction and molecular docking studies of new mono- and dispirocyclotriphosphazenes wit	30
A facile synthesis of chromeno[3,4-c]spiropyrrolidine indenoquinoxalines via 1,3-dipolar cycloadditions	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	29
Integrating network pharmacology, molecular docking, and bioinformatics to explore the mechanism of sparganii rhizoma in the treatment of laryngeal cancer	28
Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids	28
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	28
Synthetic account on indoles and their analogues as potential anti-plasmodial agents	28
Montmorillonite clay-based heterogenous catalyst for the synthesis of nitrogen heterocycle organic moieties: a review	27
Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity	27
Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors	27
Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16	27
Designing a multi-epitope vaccine candidate against pandemic influenza a virus: an immunoinformatics and structural vaccinology approach	26
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	26
Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents	25
Correction to: Novel metal complexes containing 6‑methylpyridine‑2‑carboxylic acid as potent α‑glucosidase inhibitor: synthesis, crystal structures, DFT calculations, and molecular docking	24
Green synthesis, anti-inflammatory evaluation and molecular docking of novel pyridines via one pot multi-component reaction using ultrasonic irradiation	24
Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells	23
Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy	23
Design, spectroscopic characterizations, and biological investigation of oxospiro[chromine-4,3-indolene]-based compounds as promising antiproliferative EGFR inhibitors and antimicrobial agents	23
A survey of isatin hybrids and their biological properties	22
Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors	22
Ligand and structure-based virtual screening approaches in drug discovery: minireview	21
In silico identification of potential phytochemical inhibitors for mpox virus: molecular docking, MD simulation, and ADMET studies	20
Correction: Discovery of novel 4-trifluoromethyl-2-anilinoquinoline derivatives as potential anti-cancer agents targeting SGK1	20
Validation of quercetin in the treatment of colon cancer with diabetes via network pharmacology, molecular dynamics simulations, and in vitro experiments	20
Computational approach for the evaluation of sesquiterpene lactone as a modulator of cannabinoid receptor type 2 for neurodegenerative disease prophylactics	20
Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks	20
Mechanism of Artemisia annua L. in the treatment of acute myocardial infarction: network pharmacology, molecular docking and in vivo validation	20
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecula	19
Fluorinated 2-arylchroman-4-ones and their derivatives: synthesis, structure and antiviral activity	19
Green preparation of new pyrimidine triazole derivatives via one-pot multicomponent reactions of guanidine	19
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	19
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	19
Pharmacoinformatic approach to identify potential phytochemicals against SARS-CoV-2 spike receptor-binding domain in native and variants of concern	19
Proteochemometrics modeling for prediction of the interactions between caspase isoforms and their inhibitors	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	17
Identification of potential Akt activators: a ligand and structure-based computational approach	17
PMTPred: machine-learning-based prediction of protein methyltransferases using the composition of k-spaced amino acid pairs	17
Chemical analogue based drug design for cancer treatment targeting PI3K: integrating machine learning and molecular modeling	17
Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies	17
Probing the molecular mechanisms of α-synuclein inhibitors unveils promising natural candidates through machine-learning QSAR, pharmacophore modeling, and molecular dynamics simulations	17
Correction: 1-Styryl-1,3-diketones in the synthesis of spiro[oxindole-3,2′-pyrrolidines] with notable anticancer activity	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
Novel flavonol derivatives containing benzoxazole as potential antiviral agents: design, synthesis, and biological evaluation	17
Virtual screening, ADME prediction, drug-likeness, and molecular docking analysis of Fagonia indica chemical constituents against antidiabetic targets	16
Discovery of natural products as influenza neuraminidase inhibitors: in silico screening, in vitro validation, and molecular dynamic simulation studies	16
Targeting cyclin-dependent kinase 11: a computational approach for natural anti-cancer compound discovery	16

Pyrazoline Spiro-oxindole tethered 1,2,3-triazole hybrids: Design, synthesis, antimicrobial efficacy and molecular modelling studies	16
Taming the cytokine storm: small molecule inhibitors targeting IL-6/IL-6α receptor	16
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation	15
A systematic computational study of acridine derivatives through conceptual density functional theory	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
In vitro trypanocidal activities and structure–activity relationships of ciprofloxacin analogs	15
An overview on pharmaceutical applications of phosphodiesterase enzyme 5 (PDE5) inhibitors	15
Repurposed pharmacotherapy: targeting cathepsin L with repurposed drugs in virtual screening	15
Camphor nitroimine: a key building block in unusual transformations and its applications in the synthesis of bioactive compounds	15
In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors	15
Identification of potential matrix metalloproteinase-2 inhibitors from natural products through advanced machine learning-based cheminformatics approaches	14
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	14
Biomimetic hydrogenation of electron deficient olefins using in situ generated 2-arylbenzimidazoline: synthesis of novel 3-benzylbenzo[4,5]thiazolo[3,2-a]pyrimidin-4-ones	14
Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors	14
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease	14
Synthesis, carbonic anhydrase inhibition, anticancer activity, and molecular docking studies of 1,3,4-oxadiazole derivatives	14
100 years of isocyanide-based multicomponent reactions	14
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities	14
DNA interaction, anticancer, cytotoxicity and genotoxicity studies with potential pyrazine-bipyrazole dinuclear µ-oxo bridged Au(III) complexes	14
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	13
Anti-cystitis glandularis action exerted by glycyrrhetinic acid: bioinformatics analysis and molecular validation	13
HFIP-driven Schmidt-type reaction enables chromone-3-carbonitriles and its applications	13
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
Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies	13
Copper (II) complex supported on magnetic nanoparticles as a novel nanocatalyst for the synthesis of imidazo[1,2-a]pyridines	13
Prediction of probability distributions of molecular properties: towards more efficient virtual screening and better understanding of compound representations	13
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy	13
Exploring the molecular mechanism of Epimedium for the treatment of ankylosing spondylitis based on network pharmacology, molecular docking, and molecular dynamics simulations	13
The identification of c-Abl inhibitors as potential agents for Parkinson’s disease: a preliminary in silico approach	12
Progress in programmed cell death-1/programmed cell death-ligand 1 pathway inhibitors and binding mode analysis	12
Machine learning-based classification models for non-covalent Bruton’s tyrosine kinase inhibitors: predictive ability and interpretability	12
Investigating Vitamin D3’s anticancer mechanisms in MCF-7 cells: a network pharmacology and omics technology approach	12
Novel ocotillol-derived lactone derivatives: design, synthesis, bioactive evaluation, SARs and preliminary antibacterial mechanism	12
Structure-guided identification of potential inhibitors of MurB from S. typhimurium LT2 strain: towards therapeutic development against multidrug resistance	12
Synthesis of pyrano-pyrimidines: recent advances in catalysis by magnetically recoverable nanocatalysts	12
Computational framework for minimizing off-target toxicity in capecitabine treatment using natural compounds	12
Development and validation of machine learning models for the prediction of SH-2 containing protein tyrosine phosphatase 2 inhibitors	12
Curation and cheminformatics analysis of a Ugi-reaction derived library (URDL) of synthetically tractable small molecules for virtual screening application	12
Identification of allosteric inhibitor against AKT1 through structure-based virtual screening	11
Investigation of small molecules disrupting dengue virus assembly by inhibiting capsid protein and blocking RNA encapsulation	11
Machine learning, network pharmacology, and molecular dynamics reveal potent cyclopeptide inhibitors against dengue virus proteins	11
Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety	11
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	11
Valencene as a novel potential downregulator of THRB in NSCLC: network pharmacology, molecular docking, molecular dynamics simulation, ADMET analysis, and in vitro analysis	11
Understanding the conformational dynamics of PI3Kα due to helical domain mutations: insights from Markov state model analysis	11
Identification of novel potential inhibitors of monkeypox virus thymidine kinase using molecular docking, molecular dynamics simulation and MM/PBSA methods	11
Design, synthesis of benzimidazole tethered 3,4-dihydro-2H-benzo[e] [1, 3] oxazines as anticancer agents	11
A one-pot synthesis 3-alkoxycarbonyl-3,4-dihydro-2H-pyran-2-ones from vinylidene melderum’s acids, dialkyl acetylenedicarboxylates, and simple alcohols	11
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	11
A review on pyrimidine-based pharmacophore as a template for the development of hybrid drugs with anticancer potential	11
Building 2D classification models and 3D CoMSIA models on small-molecule inhibitors of both wild-type and T790M/L858R double-mutant EGFR	10
General structure-activity relationship models for the inhibitors of Adenosine receptors: A machine learning approach	10
Drug repositioning for anti-tuberculosis drugs: an in silico polypharmacology approach	10
Chemical similarity of molecules with physiological response	10
Elevating pyrrole derivative synthesis: a three-component revolution	10
Exploring potential biomarkers and lead molecules in gastric cancer by network biology, drug repurposing and virtual screening strategies	10
Design, synthesis, and anticancer evaluation of 1-benzo[1,3]dioxol-5-yl-3-N-fused heteroaryl indoles	10
An overview: total synthesis of arborisidine, and arbornamine	10
Apigenin-mediated MARK4 inhibition: a novel approach in advancing Alzheimer’s disease therapeutics	10
Rhodanine-benzamides as potential hits for α-amylase enzyme inhibitors and radical (DPPH and ABTS) scavengers	10
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review	10
Synthesis, antileishmanial activity and molecular modeling of new 1-aryl/alkyl-3-benzoyl/cyclopropanoyl thiourea derivatives	10
Advances in cyclotide research: bioactivity to cyclotide-based therapeutics	10
Designing of potent anti-diabetic molecules by targeting SIK2 using computational approaches	10
MD simulation-based screening approach identified tolvaptan as a potential inhibitor of Eg5	10
Design, synthesis, and mechanism study of novel tetrahydroisoquinoline derivatives as antifungal agents	10
Evaluation of xanthene-appended quinoline hybrids as potential leads against antimalarial drug targets	10
Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis	9
Structural analysis of the impact of germline mutations of p16 in melanoma prone families	9
Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies	9
Advancements of anticancer agents by targeting the Hippo signalling pathway: biological activity, selectivity, docking analysis, and structure–activity relationship	9
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction	9
Structure-based design and synthesis of novel FXIa inhibitors targeting the S2' subsite for enhanced antithrombotic efficacy	9
Diastereo- and regioselective petasis aryl and allyl boration of ninhydrins towards synthesis of functionalized indene-diones and dihydrobenzoindeno-oxazin-ones	9
Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents	9
LGBM-ACp: an ensemble model for anticancer peptide prediction and in silico screening with potential drug targets	9
Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation	9
Molecular dynamics, MMGBSA, and docking studies of natural products conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK receptors	9
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach	9

Review on advancements of pyranopyrazole: synthetic routes and their medicinal applications	9
ASS1 is a hub gene and possible therapeutic target for regulating metabolic dysfunction-associated steatotic liver disease modulated by a carbohydrate-restricted diet	9
Computational screening for natural compounds as potential immune checkpoint inhibitors against TIGIT, a new avenue in cancer immunotherapy	9
Three finger toxins of elapids: structure, function, clinical applications and its inhibitors	9
New pyrazole-based derivatives targeting MmpL3 transporter in Mycobacterium tuberculosis: design, synthesis, biological evaluation and molecular docking studies	9
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study	9
Design, synthesis and evaluation of benzothiazole-derived phenyl thioacetamides as dual inhibitors of monoamine oxidases and cholinesterases	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
Structure-based virtual screening against multiple Plasmodium falciparum kinases reveals antimalarial compounds	9
Computational discovery of novel FYN kinase inhibitors: a cheminformatics and machine learning-driven approach to targeted cancer and neurodegenerative therapy	9
Fluopyram analogues containing an indole moiety: synthesis, biological activity and molecular docking study	9
Recent trends in the chemistry of Sandmeyer reaction: a review	9
Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae	8
Synthesis and studies of new purines/pyrimidine derivatives as multi-targeted agents involving various receptor sites in the immune system	8
Synthesis of porphyrin-formononetin derivatives and their anti-tumor activity studies	8
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson’s disease	8
Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists	8
Repurposed drugs as PCSK9-LDLR disruptors for lipid lowering and cardiovascular disease therapeutics	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
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	8
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	8
Click Chemistry: an overview and recent updates in the medicinal attributes of click-derived heterocycles	8
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis	8
Computational study on the binding mechanism of allosteric drug TNO155 inhibiting SHP2E76A	8
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives	8
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus	8
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors	8
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	8
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors	8
Application progress of deep generative models in de novo drug design	8
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	8
Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity	8
Deep learning in the discovery of antiviral peptides and peptidomimetics: databases and prediction tools	7
Domino synthesis of 5-aminoimidazoles from Strecker multicomponent adducts via ytterbium-promoted isocyanide insertion/5-exo-dig cyclization	7
Destabilisation of Alzheimer’s amyloid-β protofibrils by Baicalein: mechanistic insights from all-atom molecular dynamics simulations	7
Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking	7
Formation of bis-spiropyrrolidines from isatin, secondary amines, and alkylidene Meldrum’s acids	7
Combination of ligand‑based and structure‑based virtual screening for the discovery of novel Janus kinase 2 inhibitors against philadelphia-negative myeloproliferative neoplasms	7
An updated review on 1,2,3-/1,2,4-triazoles: synthesis and diverse range of biological potential	7
Biocomputational screening of natural compounds targeting 15-hydroxyprostaglandin dehydrogenase to improve skeletal muscle during aging	7
Current advances in the structure–activity relationship (SAR) analysis of the old/new 18-kDa translocator protein ligands	7
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	7
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	7
Diversifying the benzenesulfonamide scaffold for potential V-ATPase inhibitors: synthesis and insecticidal activity evaluation	7
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations	7
Oxadiazol-based mTOR inhibitors with potent antiproliferative activities: synthetic and computational modeling	7
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking	7
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review	7
Immunoinformatics investigation on pathogenic Escherichia coli proteome to develop an epitope-based peptide vaccine candidate	7
Recent advances in the green synthesis of Betti bases and their applications: a review	7
Study on the mechanism of Gastrodiae Rhizoma, Lycii Fructus, and Ziziphi Spinosae Semen in sedation and tranquillising mind	7
Pharmacophore-based virtual screening of ZINC database, molecular modeling and designing new derivatives as potential HDAC6 inhibitors	7
An efficient synthesis of functionalized β-amino- and β-hydrazinoalkylphosphonates by three-component reaction between trialkyl phosphites, dialkyl acetylenedicarboxylates and aromatic amines or hydra	7
Gold-catalyzed carbocyclization and imidization of alkyne-tethered diazo compounds with nitrosoarenes for the synthesis of nitrones and naphthalene derivatives	7
One-pot multicomponent synthesis of benzophenazine tethered tetrahydropyridopyrimidine derivatives	7
Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	7
Exploring Lamiaceae diterpenoids as potential multitarget therapeutics for leishmaniasis and chagas disease	7
You must be flexible enough to be trained, Mr. Dynamics simulator	7
Design and synthesis of N-aryl-2-trifluoromethyl-quinazoline-4-amine derivatives as potential Werner-dependent antiproliferative agents	6
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	6
Synthesis, biological assessment, and computational investigations of nifedipine and monastrol analogues as anti-leishmanial major and anti-microbial agents	6
Comparative assessment of different anti-CD147/Basigin 2 antibodies as a potential therapeutic anticancer target by molecular modeling and dynamic simulation	6
An efficient and green one-pot synthesis of tetrahydrobenzo[a]xanthenes, 1,8-dioxo-octahydroxanthenes and dibenzo[a,j]xanthenes by Fe3O4@Agar-Ag as nanocatalyst	6
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	6
Unraveling the molecular mechanism of l-menthol against cervical cancer based on network pharmacology, molecular docking and in vitro analysis	6
Screening inhibitors against the Ef-Tu of Fusobacterium nucleatum: a docking, ADMET and PBPK assessment study	6
Novel B, C-ring truncated deguelin derivatives reveals as potential inhibitors of cyclin D1 and cyclin E using molecular docking and molecular dynamic simulation	6
Structure-based drug design and characterization of novel pyrazine hydrazinylidene derivatives with a benzenesulfonate scaffold as noncovalent inhibitors of DprE1 tor tuberculosis treatment	6
A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ	6
Design, synthesis and biological evaluation of novel dualaction statin conjugates with triglyceride and cholesterol lowering activities	6
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system	6
Identification of bicyclic compounds that act as dual inhibitors of Bcl-2 and Mcl-1	6
A consecutive synthesis of spiro[cyclopenta[b]pyrrole-5,2′-indene] derivatives via spirocyclization/annulation reactions	6
Synthesis, antifungal activity and mechanism of action of novel chalcone derivatives containing 1,2,4-triazolo-[3,4-b]-1,3,4-thiadiazole	6
A comparative analysis of computational drug repurposing approaches: proposing a novel tensor-matrix-tensor factorization method	6
Computer-aided ligand identification of capsaicinoids and their potential functions in metabolic diseases	6
An updated literature on BRAF inhibitors (2018–2023)	6
Exploring binding mode assessment of novel kaempferol, resveratrol, and quercetin derivatives with PPAR-α as potent drug candidates against cancer	6
Design and synthesis of novel pyrimidine-pyrazole hybrids with dual anticancer and anti-inflammatory effects targeting BRAFV600E and JNK	6
Anticancer activity, DFT study, ADMET prediction, and molecular docking of novel α-sulfamidophosphonates	6
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	6
Identification of small molecules as potential inhibitors of interleukin 6: a multi-computational investigation	6
Ionic liquid as an effective green media for the synthesis of (5Z, 8Z)-7H-pyrido[2,3-d]azepine derivatives and recycable Fe3O4/TiO2/multi-wall cabon nanotubes magnetic nanocomposites as high performan	6
Synthesis of novel estradiol bisselenocyanate with unique 2-selenocyano-17-selenocyanoesteryl structure and evaluation of antitumor activity	6
Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention	6
Development of a proteochemometric-based support vector machine model for predicting bioactive molecules of tubulin receptors	6
Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0)	6
Repositioning of experimentally validated anti-breast cancer peptides to target FAK-PAX complex to halt the breast cancer progression: a biomolecular simulation approach	6
Catalytic and non-catalytic amidation of carboxylic acid substrates	6
A scaffold repositioning approach: dihydroBenzoImidazoTriazineDione (BITD) derivatives as selective ALDH1A1 inhibitors	6
Green synthesis and investigation of antioxidant and antibacterial activity of new derivatives of chromenoazepines employing CuO/TiO2@MWCNTs	6
Computational screening of umami tastants using deep learning	6
Droperidol as a potential inhibitor of acyl-homoserine lactone synthase from A. baumannii: insights from virtual screening, MD simulations and MM/PBSA calculations	6
Inhibition of amyloid-beta aggregation by phenyl butyric acid analogs and bile acids: a comprehensive in silico study	6
Innovative cascade reaction for 2H-indazole derivative synthesis	6