Molecular Diversity

Article	Citations
A novel approach for assessment of antitrypanosomal activity of sesquiterpene lactones through additive and non-additive molecular structure parameters	675
Recent synthetic strategies for N-arylation of pyrrolidines: a potential template for biologically active molecules	96
Identification of the potential TLR7 antagonists by virtual screening and experimental validation	81
GluN2B subunit selective N-methyl-D-aspartate receptor ligands: Democratizing recent progress to assist the development of novel neurotherapeutics	71
Targeting lipid-sensing nuclear receptors PPAR (α, γ, β/δ): HTVS and molecular docking/dynamics analysis of pharmacological ligands as potential pan-PPAR agonists	69
Recent synthetic approaches towards thienothiophenes: a potential template for biologically active compounds	60
Structural insights and cytotoxicity evaluation of benz[e]indole pyrazolyl-substituted amides	48
New apoptotic anti-triple-negative breast cancer theobromine derivative inhibiting EGFRWT and EGFRT790M: in silico and in vitro evaluation	46
PEG-mediated synthesis, antibacterial, antifungal and antioxidant studies of some new 1,3,5-trisubstituted 2-pyrazolines	45
A one-pot synthesis of piperidinium spirooxindoline-pyridineolates and indole-substituted pyridones in aqueous or ethanol medium	42
Structural analysis of the impact of germline mutations of p16 in melanoma prone families	39
Synthesis and antifungal activity of arecoline derivatives containing amino acid fragments	38
A multiscale molecular structural neural network for molecular property prediction	33
Discovery of selective ROCK2 inhibitors with free radical scavenging ability for the treatment of gouty arthritis	33
Anti-TMV activity based flavonol derivatives containing piperazine sulfonyl: Design, synthesis and mechanism study	32
Integrating network pharmacology with molecular docking and dynamics to uncover therapeutic targets and signaling mechanisms of vitamin D3 in Parkinson’s disease	31
Coumarin derivatives containing the 1,3,4 oxadiazole/thiadiazole moiety discovered as potential anti-tobacco mosaic virus agents	31
Identification of potential PIM-2 inhibitors via ligand-based generative models, molecular docking and molecular dynamics simulations	29
Novel quinolone substituted 1,3,4-oxadiazole derivatives: design, synthesis, antimicrobial and anti-inflammatory potential	29
A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors	28
Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis	27
Computational prediction of phytochemical inhibitors against the cap-binding domain of Rift Valley fever virus	27
Exploring putative drug properties associated with TNF-alpha inhibition and identification of potential targets in cardiovascular disease using machine learning-assisted QSAR modeling and virtual reve	27
Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides	26
In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study	26

Application progress of deep generative models in de novo drug design	26
Novel molecular inhibitor design for Plasmodium falciparum Lactate dehydrogenase enzyme using machine learning generated library of diverse compounds	26
A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints	25
New N- and C-modified RGD-hemorphins as potential biomedical application on Ti-surface materials: synthesis, characterization and antinociceptive activity	25
The regioselective one-pot four-component synthesis of novel functionalized 4H-pyrano[2, 3-b]quinoline derivatives using DABCO as a homogeneous organocatalyst	25
Magnetically recoverable Fe3O4 nanocatalyst for the synthesis of biodynamically significant 1H-pyrazolo[1,2-b]phthalazine-5,10-diones derivatives and its DFT study	25
Catalyst-free synthesis of acenaphthoindolopyrimidine derivatives	25
Computational biophysics approach towards the discovery of multi-kinase blockers for the management of MAPK pathway dysregulation	25
Homology modeling of Forkhead box protein C2: identification of potential inhibitors using ligand and structure-based virtual screening	25
Exploring marine-derived bioactive compounds for dual inhibition of Pseudomonas aeruginosa LpxA and LpxD: integrated bioinformatics and cheminformatics approaches	24
Pharmacophore screening to identify natural origin compounds to target RNA-dependent RNA polymerase (RdRp) of SARS-CoV2	24
Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores	24
Identification of potential andrographolide-based drug candidate against Keap1-Nrf2 pathway through rigorous cheminformatics screening	23
Computer simulations on oxidative stress-induced reactions in SARS-CoV-2 spike glycoprotein: a multi-scale approach	23
One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles	23
FDI-6 inhibits VEGF-B expression in metastatic breast cancer: a combined in vitro and in silico study	22
Integration of fingerprint-based similarity searching and kernel-based partial least squares analysis to predict inhibitory activity against CSK, HER2, JAK1, JAK2, and JAK3	22
NaH-promoted one-pot synthesis of 5-amidoimidazoles from arylamines, carbon disulfide and isocyanides	22
I2-catalyzed one-pot oxidative condensation of thiourea, methyl ketones, and aryl thiols into 5-sulfenylated 2-amino-1,3-thiazoles by DMSO	21
Novel 1,2,4-triazoles derived from Ibuprofen: synthesis and in vitro evaluation of their mPGES-1 inhibitory and antiproliferative activity	21
Exploring the cause of the dual allosteric targeted inhibition attaching to allosteric sites enhancing SHP2 inhibition	21
Computational drug repositioning for IL6 triggered JAK3 in rheumatoid arthritis using FDA database	20
Pyroptosis and chemical classification of pyroptotic agents	20
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	20
Hydroxytriazenes incorporating sulphonamide derivatives: evaluation of antidiabetic, antioxidant, anti-inflammatory activities, and computational study	20
(-)-Epicatechin metabolites as a GPER ligands: a theoretical perspective	20
BF3-etherate promoted facile access to vinyloxyimidazopyridines: a metal-free sustainable approach	20
Amphetamine-type stimulants (ATS) drug classification using shallow one-dimensional convolutional neural network	19
Morita–Baylis–Hillman adducts derived from thymol: synthesis, in silico studies and biological activity against Giardia lamblia	19
Gold nanoparticles-conjugation of irisin enhances therapeutic effect by improving cardiac function and attenuating inflammation in sepsis	19
Design and synthesis of novel N-[3-(benzimidazol-2-ylamino)phenyl]amine and N-[3-(benzoxazol-2-ylamino)phenyl]amine derivatives as potential anticancer agents	19
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	19
Larvicidal activity, molecular docking, and molecular dynamics studies of 7-(trifluoromethyl)indolizine derivatives against Anopheles arabiensis	18
Cobalt-catalyzed reductive cross-coupling: a review	18
Design, synthesis and molecular docking of new [1,2,4] triazolo[4,3-a]quinoxaline derivatives as anticancer agents targeting VEGFR-2 kinase	17
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	17
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity	16
In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2	16
Pharmacophore modeling, molecular docking, and molecular dynamics studies to identify new 5-HT2AR antagonists with the potential for design of new atypical antipsychotics	16
A novel nonlinear time-varying sigmoid transfer function in binary whale optimization algorithm for descriptors selection in drug classification	16
An in silico approach to identify novel and potential Akt1 (protein kinase B-alpha) inhibitors as anticancer drugs	16
A critical analysis of urea transporter B inhibitors: molecular fingerprints, pharmacophore features for the development of next-generation diuretics	16
A facile synthesis of chromeno[3,4-c]spiropyrrolidine indenoquinoxalines via 1,3-dipolar cycloadditions	15
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach	15
Synthesis and studies of new purines/pyrimidine derivatives as multi-targeted agents involving various receptor sites in the immune system	15
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	15
A versatile approach for one-pot synthesis of hybridized quinolines linked to fused N-containing heterocycles in water	15
Synthesis of novel pyrano[2,3-f]chromene-dione derivatives using phosphoric acid-functionalized silica-coated Fe3O4 nanoparticles as a new reusable solid acid nanocatalyst	15
Detection of a target protein (GroEl2) in Mycobacterium tuberculosis using a derivative of 1,2,4-triazolethiols	14
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors	14

Identification of potential inhibitors of Zika virus targeting NS3 helicase using molecular dynamics simulations and DFT studies	14
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study	14
Inhibition of monoamine oxidases and neuroprotective effects: chalcones vs. chromones	14
Targeting UNC-51-like kinase 1 and 2 by lignans to modulate autophagy: possible implications in metastatic colorectal cancer	13
Integrated machine learning-based virtual screening and biological evaluation for identification of potential inhibitors against cathepsin K	13
Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids	13
An environment-friendly methodology for the construction of diversified bicycloacenaphtho[1,2-d]imidazole-8-thione scaffolds using spinel NiFe2O4 nanoparticles as a sustainable catalyst	13
Therapeutic p28 peptide targets essential H1N1 influenza virus proteins: insights from docking and molecular dynamics simulations	13
Potential VEGFR2 inhibitors for managing metastatic cervical cancer: insights from molecular dynamics and free energy landscape studies	13
Natural halloysite nanotubes as an efficient catalyst in strecker reaction: the synthesis of α-amino nitriles under solvent-free conditions	13
Molecular dynamics, MMGBSA, and docking studies of natural products conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK receptors	13
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	13
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans	13
Design, bioactivity and mechanism of N′-phenyl pyridylcarbohydrazides with broad-spectrum antifungal activity	13
Exploring targets and signaling pathways of paeonol involved in relieving inflammation based on modern technology	13
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2	13
Design and investigation of interactions of novel peptide conjugates of purine and pyrimidine derivatives with EGFR and its mutant T790M/L858R: an in silico and laboratory study	12
Synthesis, biological evaluation and molecular docking studies of novel 1,3,4-thiadiazoles as potential anticancer agents and human carbonic anhydrase inhibitors	12
Antidiabetic potential of thiazolidinedione derivatives with efficient design, molecular docking, structural activity relationship, and biological activity: an update review (2021–2023)	12
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	12
Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors	12
Medicinal chemistry perspective of JAK inhibitors: synthesis, biological profile, selectivity, and structure activity relationship	12
First report on chemometrics-driven multilayered lead prioritization in addressing oxysterol-mediated overexpression of G protein-coupled receptor 183	12
Supported Cu(II)-Schiff base: novel heterogeneous catalyst with extremely high activity for eco-friendly, one-pot and multi-component C–S bond-forming reaction toward a wide range of thioethers as bio	12
The impact of counterions in biological activity: case study of antibacterial alkylguanidino ureas	12
Guanidine dicycloamine-based analogs: green chemistry synthesis, biological investigation, and molecular docking studies as promising antibacterial and antiglycation leads	12
Discovery of Palbociclib as a potent c-Myc G4 stabilizer for lung cancer treatment using molecular docking, molecular dynamics simulation, and in vitro activity evaluation	12
Design, synthesis, and pharmacological evaluation of indazole carboxamides of N-substituted pyrrole derivatives as soybean lipoxygenase inhibitors	12
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells	12
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology	12
Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method	11
Anti-tubercular activity evaluation of natural compounds by targeting Mycobacterium tuberculosis resuscitation promoting factor B inhibition: An in silico study	11
Discovery of novel flavonoid derivatives as potential dual inhibitors against α-glucosidase and α-amylase: virtual screening, synthesis, and biological evaluation	11
Role of interaction mode of phenanthrene derivatives as selective PDE5 inhibitors using molecular dynamics simulations and quantum chemical calculations	11
Synthesis and fungicidal activity of methyl (E)-1-(2-((E)-2-methoxy-1-(methoxyimino)-2-oxoethyl)benzyl)-2-(1-arylidene)hydrazine-1-carboxylates †‡	11
Decarboxylative click cycloaddition: an emerging strategy towards substituted 1,2,3-triazole derivatives	11
Isocyanide-based synthesis of spirorhodanine-cyclopentadiene and spirorhodanine-iminobutenolide conjugates from Winterfeldt’s zwitterions and 5-ylidene rhodanines	11
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors	11
EGFRisopred: a machine learning-based classification model for identifying isoform-specific inhibitors against EGFR and HER2	11
Synthesis of novel 4-substituted isatin Schiff base derivatives as potential autophagy inducers and evaluation of their antitumour activity	11
Studies on the synthesis, crystal structures, biological activities and molecular docking of novel natural methylxanthine derivatives containing piperazine moiety	10
Design, synthesis and evaluation of benzothiazole-derived phenyl thioacetamides as dual inhibitors of monoamine oxidases and cholinesterases	10
Bactericidal activity of esculetin is associated with impaired cell wall synthesis by targeting glutamate racemase of Neisseria gonorrhoeae	10
Advancements of anticancer agents by targeting the Hippo signalling pathway: biological activity, selectivity, docking analysis, and structure–activity relationship	10
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition	10
Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening	10
Repurposing of drug molecules from FDA database against Hepatitis C virus E2 protein using ensemble docking approach	10
Design and synthesis of benzimidazole derivatives as apoptosis-inducing agents by targeting Bcl-2 protein	10
Antibacterial natural products from microbial and fungal sources: a decade of advances	10
Evaluation of action of steroid molecules on SARS-CoV-2 by inhibiting NSP-15, an endoribonuclease	9
Identification of potential inhibitors of cholinergic and β-secretase enzymes from phytochemicals derived from Gongronema latifolium Benth leaf: an integrated computational analysis	9
Cross-coupling reactions towards the synthesis of natural products	9
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors	9
Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study	9
A Dimroth rearrangement approach for the synthesis of selenopheno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidines with cytotoxic activity on breast cancer cells	9
Phosphorus–nitrogen compounds: part 53—synthesis, characterization, cytotoxic and antimicrobial activity, DNA interaction and molecular docking studies of new mono- and dispirocyclotriphosphazenes wit	9
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling	9
Potential inhibitors of methionine aminopeptidase type II identified via structure-based pharmacophore modeling	8
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	8
Correction to: Exploration of chalcones and related heterocycle compounds as ligands of adenosine receptors: therapeutics development	8
Diversity-oriented synthesis of 1H-1,2,3-triazole tethered pyrazolo[5,1-b]quinazoline hybrids as antimicrobial agents	8
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries	8
Correction: Identifying β-secretase 1 (BACE1) inhibitors from plant-based compounds: an approach targeting Alzheimer’s therapeutics employing molecular docking and dynamics simulation	8
An insight for the inhibition of anxiolytic and anti-convulsant effects in zebrafish using the curcumins via exploring molecular docking and molecular dynamics simulations	8
Identification of potent anti-immunogenic agents through virtual screening, 3D-QSAR studies, and in vitro experiments	8
Computational design of PD-L1 small molecule inhibitors for cancer therapy	8
Correction to: Setomimycin as a potential molecule for COVID‑19 target: in silico approach and in vitro validation	8
Vitamin D3 regulates NSUN2 expression and inhibits melanoma cell proliferation and migration	8
Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors	8
Integrating traditional QSAR and read-across-based regression models for predicting potential anti-leishmanial azole compounds	8
Exploring Monkeypox: prospects for therapeutics through computational-aided drug discovery	8
Recent advances in targeted protein degraders as potential therapeutic agents	8
Repurposed drugs as PCSK9-LDLR disruptors for lipid lowering and cardiovascular disease therapeutics	8
Biophysical characterization and in silico analysis of natural and synthetic compounds targeting Listeria monocytogenes HtrA protease	8
In silico screening of phytochemicals against chromatin modifier, SETD7 for remodeling of the immunosuppressive tumor microenvironment in renal cancer	8
Late-stage-functionalization of anti-depressant molecule buspirone	8
Retraction Note: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy	8
Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents	7
One-pot multicomponent synthesis of benzophenazine tethered tetrahydropyridopyrimidine derivatives	7
Heterogeneous catalyst SiO2–LaCl3·7H2O: characterization and microwave-assisted green synthesis of α-aminophosphonates and their antimicrobial activity	7

An efficient methodological approach for synthesis of selenopyridines: generation, reactions, anticancer activity, EGFR inhibitory activity and molecular docking studies	7
Cyrene: a very reactive bio-based chiral ketone in diastereoselective Passerini reactions	7
A new Cu(II)-containing coordination polymer: protective effect and mechanism exploration on elderly osteoporotic hip fractures via regulating the wnt signaling pathway	7
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase	7
Anthranilamides with quinoline and β-carboline scaffolds: design, synthesis, and biological activity	7
Recent advances in the green synthesis of Betti bases and their applications: a review	7
Discovery of potential quality markers of Fritillariae thunbergii bulbus in pneumonia by combining UPLC-QTOF-MS, network pharmacology, and molecular docking	7
Scaffolds imparting anthelmintic activity: recent advancements and SAR studies	7
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database	7
Formation of bis-spiropyrrolidines from isatin, secondary amines, and alkylidene Meldrum’s acids	7
Insight on novel sulfamoylphenyl pyrazole derivatives as anticancer carbonic anhydrase inhibitors	7
Classification models and SAR analysis of anaplastic lymphoma kinase (ALK) inhibitors using machine learning algorithms with two data division methods	7
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	7
New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo	7
Identification of phytochemical as a dual inhibitor of PI3K and mTOR: a structure-based computational approach	7
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines	7
In vitro antimicrobial evaluation and in silico studies of coumarin derivatives tagged with pyrano-pyridine and pyrano-pyrimidine moieties as DNA gyrase inhibitors	7
Exploring chalcone-sulfonyl piperazine hybrids as anti-diabetes candidates: design, synthesis, biological evaluation, and molecular docking study	7
Identifying structural–functional analogue of GRL0617, the only well-established inhibitor for papain-like protease (PLpro) of SARS-CoV2 from the pool of fungal metabolites using docking and molecular	7
Synthesis of styryl-linked fused dihydropyridines by catalyst-free multicomponent reactions	7
PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles	7
Transcriptome and interactome-based analyses to unravel crucial proteins and pathways involved in Acinetobacter baumannii pathogenesis	7
Exploring flavonoid derivatives as potential pancreatic lipase inhibitors for obesity management: An in silico and in vitro study	7
Design, synthesis and antiviral activity of indole derivatives containing quinoline moiety	6
Evaluation of the interaction between potent small molecules against the Nipah virus Glycoprotein in Malaysia and Bangladesh strains, accompanied by the human Ephrin-B2 and Ephrin-B3 receptors; a simu	6
Nanobody-peptide-conjugate (NPC) for passive immunotherapy against SARS-CoV-2 variants of concern (VoC): a prospective pan-coronavirus therapeutics	6
Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library	6
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases	6
3D-QSAR assisted identification of selective CYP1B1 inhibitors: an effective bioisosteric replacement/molecular docking/electrostatic complementarity analysis	6
Synthesis and potent antimicrobial activity of novel coumarylthiazole α-aminophosphonates derivatives	6
Elucidating the binding specificity of interactive compounds targeting ATP-binding cassette subfamily G member 2 (ABCG2)	6
Logistic matrix factorisation and generative adversarial neural network-based method for predicting drug-target interactions	6
Ethyl 4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylate in the smiles rearrangement reaction: straightforward synthesis of amino acid derived quinolin-2(1H)-one enamines	6
Employing advanced computational drug discovery techniques to identify novel inhibitors against ML2640c protein: a potential therapeutic approach for combatting leprosy	6
Efficient regioselective five-component synthesis of novel thiazolo[3,2-a]pyridine carbohydrazides and oxazolo[3,2-a]pyridine carbohydrazides	6
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	6
In silico identification of a promising inhibitor of Fusarium oxysporum f. sp. Lycopersici, Secreted in Xylem 1 protein	6
Recent advances in continuous flow synthesis of heterocycles	6
Palladium(0)-catalyzed aryne annulation: a powerful strategy for the synthesis of thio-bridged compounds	6
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms	6
Machine learning prediction of empirical polarity using SMILES encoding of organic solvents	6
Water extract of red mud: an efficient and renewable medium for environmentally benign synthesis of 2-amino-4H-chromenes	6
Gold-catalyzed carbocyclization and imidization of alkyne-tethered diazo compounds with nitrosoarenes for the synthesis of nitrones and naphthalene derivatives	6
Study of multifunctional anti-AD ligands: design, synthesis, X-ray crystal structure and biological evaluation of diosmetin derivatives	6
An efficient synthesis of functionalized β-amino- and β-hydrazinoalkylphosphonates by three-component reaction between trialkyl phosphites, dialkyl acetylenedicarboxylates and aromatic amines or hydra	6
Identification of the myxobacterial secondary metabolites Aurachin A and Soraphinol A as promising inhibitors of thymidylate kinase of the Monkeypox virus	6
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review	6
Montmorillonite clay-based heterogenous catalyst for the synthesis of nitrogen heterocycle organic moieties: a review	6
Synthesis of fish scale derived hydroxyapatite silica propyl bis aminoethoxy ethane cuprous complex (HASPBAEECC) as a novel hybrid nano-catalyst for highly efficient synthesis of new benzimidazole-1,2	6
Small molecules that targeting p53 Y220C protein: mechanisms, structures, and clinical advances in anti-tumor therapy	6
Quinolone: a versatile therapeutic compound class	6
Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors	6
New oxacycles on the block: benzodioxepinones via a Passerini reaction	6
Application of the Ugi reaction for preparation of submicron capsules based on sugar beet pectin	6
Design of a new method for the synthesis of novel 2-aryl/alkyl-3H-indol-3-ones	6
Identification of novel covalent JAK3 inhibitors through consensus scoring virtual screening: integration of common feature pharmacophore and covalent docking	6
New benzamide derivatives and their nicotinamide/cinnamamide analogs as cholinesterase inhibitors	5
An investigation of binding interactions of tumor-targeted peptide conjugated polyphenols with the kinase domain of ephrin B4 and B2 receptors	5
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling	5
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach	5
Python tools for structural tasks in chemistry	5
TNFipred: a classification model to predict TNF-α inhibitors	5
Molecular dynamic simulations reveal anti-SARS-CoV-2 activity of mitocurcumin by potentially blocking innate immune evasion proteins NSP3 and NSP16	5
Design, synthesis and biological activity evaluation of novel covalent S-acylation inhibitors	5
Targeting notch signaling pathway in breast cancer stem cells through drug repurposing approach	5
Data mining and molecular dynamics analysis to detect HIV-1 reverse transcriptase RNase H activity inhibitor	5
Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational wor	5
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model	5
Dimroth rearrangement-based synthesis of novel derivatives of [1,3]selenazolo[5,4-e][1,2,4]triazolo[1,5-c]pyrimidine as a new class of selenium-containing heterocyclic architecture	5
Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda	5
Machine learning-based modeling to predict inhibitors of acetylcholinesterase	5
Novel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking	5
Synthesis, spectroscopic characterization, DFT calculations, in silico-ADMET and molecular docking analysis of novel quinoline-substituted 5H-chromeno [2,3-b] pyridine derivatives as antibacterial age	5
Discovery of potent inhibitors targeting Glutathione S-transferase of Wuchereria bancrofti: a step toward the development of effective anti-filariasis drugs	5
Exploration of interaction interface of TRKβ/BDNF through fingerprint analysis to disinter potential agonists	5
Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations	5
Virtual screening of FOXO3a activators from natural product-like compound library	5
Modulating JAK2/STAT3 signaling by quercetin in Qiling Baitouweng Tang: a potential therapeutic approach for diffuse large B-cell lymphoma	5
You must be flexible enough to be trained, Mr. Dynamics simulator	5
AI in drug development: a multidisciplinary perspective	5
Prediction of Rab5B inhibitors through integrative in silico techniques	5
Functional characterization and structural prediction of hypothetical proteins in monkeypox virus and identification of potential inhibitors	5
New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization	5
Chemoinformatic analysis of alkaloids isolated from Peganum genus	5
A survey of isatin hybrids and their biological properties	5
Synthesis, characterization and evaluation of prenylated chalcones ethers as promising antileishmanial compounds	5
Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach	5
Domino synthesis of 5-aminoimidazoles from Strecker multicomponent adducts via ytterbium-promoted isocyanide insertion/5-exo-dig cyclization	5
Microwave produced 8-methyl-1,2,4,8-tetraazaspiro[4.5]dec-2-en-3-amine derivatives: their in vitro and in silico analysis	5
Oxadiazol-based mTOR inhibitors with potent antiproliferative activities: synthetic and computational modeling	5
Discovery of novel 4-trifluoromethyl-2-anilinoquinoline derivatives as potential anti-cancer agents targeting SGK1	5
Exploration of the molecular mechanism of tea polyphenols against pulmonary hypertension by integrative approach of network pharmacology, molecular docking, and experimental verification	5
Elucidating the functional impact of G137V and G144R variants in Maroteaux Lamy’s Syndrome by Molecular Dynamics Simulation	5
Network pharmacology analysis and molecular mechanism of paeoniflorin and its metabolite in prolactinoma cells	5
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study	5