Molecular Diversity

Article	Citations
Artificial intelligence to deep learning: machine intelligence approach for drug discovery	586
Therapeutic potential of pyrrole and pyrrolidine analogs: an update	85
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif	71
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	71
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries	55
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery	54
New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis	49
Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC–MS/LC–MS characterization, molecular docking and molecular dynami	46
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2	46
Identification of potential plant-based inhibitor against viral proteases of SARS-CoV-2 through molecular docking, MM-PBSA binding energy calculations and molecular dynamics simulation	45
Recent trends in the chemistry of Sandmeyer reaction: a review	44
Cross-coupling reactions towards the synthesis of natural products	42
A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents	39
Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward dru	37
A patent review on efficient strategies for the total synthesis of pazopanib, regorafenib and lenvatinib as novel anti-angiogenesis receptor tyrosine kinase inhibitors for cancer therapy	33
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease	33
Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors	33
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery	31
Amentoflavone derivatives significantly act towards the main protease (3CLPRO/MPRO) of SARS-CoV-2: in silico admet profiling, molecular docking, molecular dynamics simulation, network pharmacology	31
Insight into potent TLR2 inhibitors for the treatment of disease caused by Mycoplasma pneumoniae based on machine learning approaches	30
Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study	29
Machine learning models for classification tasks related to drug safety	29
Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors	28
Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study	27
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	27

Machine learning-based modeling to predict inhibitors of acetylcholinesterase	26
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling	26
In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase	26
Antioxidative and α-glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessments	25
New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo	25
Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing	25
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis	25
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction	25
In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods	25
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease	24
Synthesis of 4-alkylaminoimidazo[1,2-a]pyridines linked to carbamate moiety as potent α-glucosidase inhibitors	24
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans	24
Discovery of potential mTOR inhibitors from Cichorium intybus to find new candidate drugs targeting the pathological protein related to the breast cancer: an integrated computational approach	24
In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2	23
In vitro antimicrobial evaluation and in silico studies of coumarin derivatives tagged with pyrano-pyridine and pyrano-pyrimidine moieties as DNA gyrase inhibitors	23
RETRACTED ARTICLE: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy	23
Screening the possible anti-cancer constituents of Hibiscus rosa-sinensis flower to address mammalian target of rapamycin: an in silico molecular docking, HYDE scoring, dynamic studies, and pharmacoki	23
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach	23
Strategies for synthesis of 1,2,4-triazole-containing scaffolds using 3-amino-1,2,4-triazole	22
AI in drug development: a multidisciplinary perspective	22
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics	22
Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine	22
Quinolone: a versatile therapeutic compound class	22
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach	21
Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores	21
Simultaneous ultrasound- and microwave-assisted one-pot ‘click’ synthesis of 3-formyl-indole clubbed 1,2,3-triazole derivatives and their biological evaluation	21
Identification of promising multi-targeting inhibitors of obesity from Vernonia amygdalina through computational analysis	20
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review	20
Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach	20
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)	20
ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors	20
Design and synthesis of small molecular 2-aminobenzoxazoles as potential antifungal agents against phytopathogenic fungi	20
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations	19
In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs	19
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities	19
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors	19
Solvent-free synthesis of new spiropyrroloindole compounds using Fe3O4/TiO2/MWCNTs MNCs via multicomponent reactions: assessment of new spiropyrroloindole antioxidant activity	19
Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study	18
Novel B, C-ring truncated deguelin derivatives reveals as potential inhibitors of cyclin D1 and cyclin E using molecular docking and molecular dynamic simulation	18
Synthesis and evaluation of ursolic acid-based 1,2,4-triazolo[1,5-a]pyrimidines derivatives as anti-inflammatory agents	17
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2	17
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	17
Layered double hydroxides as heterogeneous catalyst systems in the cross-coupling reactions: an overview	17
Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins	16
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices	16
In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm	16
The anti-HCV, Sofosbuvir, versus the anti-EBOV Remdesivir against SARS-CoV-2 RNA dependent RNA polymerase in silico	16
Oncoinformatic screening of the gene clusters involved in the HER2-positive breast cancer formation along with the in silico pharmacodynamic profiling of selective long-chain omega-3 fatty acids as th	16
Catalytic and non-catalytic amidation of carboxylic acid substrates	16
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases	16

Synthesis and evaluation of novel arylisoxazoles linked to tacrine moiety: in vitro and in vivo biological activities against Alzheimer’s disease	16
Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide	15
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system	15
Recent synthetic strategies of small heterocyclic organic molecules with optoelectronic applications: a review	15
Montmorillonite clay-based heterogenous catalyst for the synthesis of nitrogen heterocycle organic moieties: a review	15
In silico screening of neurokinin receptor antagonists as a therapeutic strategy for neuroinflammation in Alzheimer’s disease	15
Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease	15
Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids	15
Design and synthesis of some novel hybrid molecules based on 4-thiazolidinone bearing pyridine-pyrazole scaffolds: molecular docking and molecular dynamics simulations of its major constituent onto DN	14
Phosphorus–nitrogen compounds: part 53—synthesis, characterization, cytotoxic and antimicrobial activity, DNA interaction and molecular docking studies of new mono- and dispirocyclotriphosphazenes wit	14
Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies	14
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors	14
Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies	14
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	14
Biosynthesis of Cu/KF/Clinoptilolite@MWCNTs nanocomposite and its application as a recyclable nanocatalyst for the synthesis of new Schiff base of benzoxazine derivatives and reduction of organic poll	13
Fukuyama reduction, Fukuyama coupling and Fukuyama–Mitsunobu alkylation: recent developments and synthetic applications	13
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells	13
Mechanistic insight of cell anti-proliferative activity of fluoroquinolone drug-based Cu(II) complexes	13
Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst	13
Recent advances in the green synthesis of Betti bases and their applications: a review	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
Investigating the active compounds and mechanism of HuaShi XuanFei formula for prevention and treatment of COVID-19 based on network pharmacology and molecular docking analysis	13
Design and synthesis of phenoxymethybenzoimidazole incorporating different aryl thiazole-triazole acetamide derivatives as α-glycosidase inhibitors	13
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database	13
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations	12
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study	12
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction	12
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach	12
Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology	12
Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation	12
A novel nonlinear time-varying sigmoid transfer function in binary whale optimization algorithm for descriptors selection in drug classification	12
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking	12
Identification of potential flavonoid compounds as antibacterial therapeutics against Klebsiella pneumoniae infection using structure-based virtual screening and molecular dynamics simulation	11
Metal-free visible light mediated direct C–H amination of benzoxazole with secondary amines	11
Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFRWT and EGFRT790M	11
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	11
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling	11
COVID-19: inflammatory responses, structure-based drug design and potential therapeutics	11
Identification of tyrosine kinase inhibitors from Panax bipinnatifidus and Panax pseudoginseng for RTK—HER2 and VEGFR2 receptors, by in silico approach	11
Design, synthesis and biological evaluation of isoxazole-containing biphenyl derivatives as small-molecule inhibitors targeting the programmed cell death-1/ programmed cell death-ligand 1 immune check	11
Synthesis and characterization of Fe3O4@Sal@Cu as a novel, efficient and heterogeneous catalyst and its application in the synthesis of 2-amino-4H-chromenes	11
Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors	11
Antibacterial natural products from microbial and fungal sources: a decade of advances	11
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review	11
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors	11
A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ	11
Design, synthesis and molecular docking of new [1,2,4] triazolo[4,3-a]quinoxaline derivatives as anticancer agents targeting VEGFR-2 kinase	11
Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening	11
PANI-Fe3O4@ZnO nanocomposite as magnetically recoverable organometallic nanocatalyst promoted synthesis of new Azo chromene dyes and evaluation of their antioxidant and antimicrobial activities	10
Synthesis, carbonic anhydrase inhibition, anticancer activity, and molecular docking studies of 1,3,4-oxadiazole derivatives	10
Recent advances in targeted protein degraders as potential therapeutic agents	10
Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches	10
Mce1R of Mycobacterium tuberculosis prefers long-chain fatty acids as specific ligands: a computational study	10
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors	10
Synthesis of novel antioxidant and antitumor 5-aminopyrazole derivatives, 2D/3D QSAR, and molecular docking	10
Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level	10
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study	10
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	10
Computational design of PD-L1 small molecule inhibitors for cancer therapy	9
Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery	9
Synthetic, biological and optoelectronic properties of phenoxazine and its derivatives: a state of the art review	9
Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents	9
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition	9
Current advances in the synthetic strategies of 2-arylbenzothiazole	9
Novel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking	9
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity	9
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment	9
Structural modification of 4, 5-dihydro-[1, 2, 4] triazolo [4, 3-f] pteridine derivatives as BRD4 inhibitors using 2D/3D-QSAR and molecular docking analysis	9
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	9
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents	8
Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 Mpro	8
Design, synthesis and molecular docking studies of some 1-(5-(2-fluoro-5-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-3-yl)piperazine derivatives as potential anti-inflammatory agents	8
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	8
Synthesis, antifungal activity and 3D-QSAR study of novel acyl thiourea compounds containing gem-dimethylcyclopropane ring	8
Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights	8
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	8
PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles	8
CHK1 kinase inhibition: identification of allosteric hits using MD simulations, pharmacophore modeling, docking and MM-PBSA calculations	8
Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia	8
Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches	8

Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents	8
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	8
Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda	8
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase	8
Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method	8
Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite	8
A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus	8
Estimation of the reducing power and electrochemical behavior of few flavonoids and polyhydroxybenzophenones substantiated by bond dissociation energy: a comparative analysis	8
A review on the synthesis of heteroannulated quinolones and their biological activities	8
Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors	8
Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach	8
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	8
Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds	7
Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach	7
Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum	7
QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods	7
Synthesis of 1,2,3,triazole modified analogues of hydrochlorothiazide via click chemistry approach and in-vitro α-glucosidase enzyme inhibition studies	7
Synthesis and potent antimicrobial activity of novel coumarylthiazole α-aminophosphonates derivatives	7
Unraveling the molecular mechanism of l-menthol against cervical cancer based on network pharmacology, molecular docking and in vitro analysis	7
Anti-tubercular activity evaluation of natural compounds by targeting Mycobacterium tuberculosis resuscitation promoting factor B inhibition: An in silico study	7
Employing of Fe3O4/CuO/ZnO@MWCNT MNCs in the solvent-free synthesis of new cyanopyrroloazepine derivatives and investigation of biological activity	7
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation	7
Dihydroquinazolin-4(1H)-one derivatives as novel and potential leads for diabetic management	7
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model	7
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease	7
One-pot multicomponent synthesis of benzophenazine tethered tetrahydropyridopyrimidine derivatives	7
Synthesis and in vitro evaluation of antitumor activity of spiro[indolo[2,1-b]quinazoline-pyrano[2,3-d]pyrimidine] and spiro[indolo[2,1-b]quinazoline-pyrido[2,3-d]pyrimidine] derivatives by using 2D a	7
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	7
Chemical composition and therapeutic mechanism of Xuanbai Chengqi Decoction in the treatment of COVID-19 by network pharmacology, molecular docking and molecular dynamic analysis	7
1,3-Dipolar cycloaddition reactions of isatin-derived azomethine ylides for the synthesis of spirooxindole and indole-derived scaffolds: recent developments	7
Synthesis, molecular docking studies, and in vitro antimicrobial evaluation of piperazine and triazolo-pyrazine derivatives	7
Synthesis of fused polycyclic β-carboline derivatives using Ugi-4CR followed by cascade cyclization	7
New benzamide derivatives and their nicotinamide/cinnamamide analogs as cholinesterase inhibitors	7
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design	7
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	7
Evaluation of tea (Camellia sinensis L.) phytochemicals as multi-disease modulators, a multidimensional in silico strategy with the combinations of network pharmacology, pharmacophore analysis, statis	6
The liquid phase of 4,4'-trimethylenedipiperidine: a safe and greener dual-task agent for clean and facile synthesis of coumarin derivatives	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
Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library	6
Discovery of inhibitors targeting protein tyrosine phosphatase 1B using a combined virtual screening approach	6
A consensual machine-learning-assisted QSAR model for effective bioactivity prediction of xanthine oxidase inhibitors using molecular fingerprints	6
Design, synthesis and fungicidal activity of 3,4-dichloroisothiazolocoumarin-containing strobilurins	6
Chrysin based pyrimidine-piperazine hybrids: design, synthesis, in vitro antimicrobial and in silico E. coli topoisomerase II DNA gyrase efficacy	6
Mesoporous epoxidized soybean oil-supported copper-based magnetic nanocatalyst and amberlite-supported azide as a green and efficient catalytic system for 1,2,3-triazole synthesis	6
Computational studies indicated the effectiveness of human metabolites against SARS-Cov-2 main protease	6
Molecular dynamics-guided receptor-dependent 4D-QSAR studies of HDACs inhibitors	6
Detection of polypharmacy side effects by integrating multiple data sources and convolutional neural networks	6
Green synthesis of some 3-(α,α-diarylmethyl)indoles by bio-nanocomposite from embedding L–histidinium trichloroacetate ionic liquid on functionalized magnetite (L–His+CCl3CO2−@PEG@SiO2–nano Fe3O4)	6
Efficient one-pot synthesis of substituted diphenyl 1, 3-thiazole through multicomponent reaction by using green and efficient Iron-catalyst via Cross-Dehydrogenative Coupling(CDC)	6
Targeting the cytochrome bc1 complex for drug development in M. tuberculosis: review	6
Synthesis of styryl-linked fused dihydropyridines by catalyst-free multicomponent reactions	6
Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents	6
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology	6
Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer	6
Three-dimensional quantitative structural-activity relationship and molecular dynamics study of multivariate substituted 4-oxyquinazoline HDAC6 inhibitors	6
Design, synthesis and fungicidal evaluation of novel psoralen derivatives containing sulfonohydrazide or acylthiourea moiety	6
Reckoning apigenin and kaempferol as a potential multi-targeted inhibitor of EGFR/HER2-MEK pathway of metastatic colorectal cancer identified using rigorous computational workflow	6
DNA interaction, anticancer, cytotoxicity and genotoxicity studies with potential pyrazine-bipyrazole dinuclear µ-oxo bridged Au(III) complexes	6
Explainable artificial intelligence-assisted virtual screening and bioinformatics approaches for effective bioactivity prediction of phenolic cyclooxygenase-2 (COX-2) inhibitors using PubChem molecula	6
Synthesis and biological evaluation in vitro and in silico of N-propionyl-N′-benzeneacylhydrazone derivatives as cruzain inhibitors of Trypanosoma cruzi	6
Vitamin C and Vitamin D3 show strong binding with the amyloidogenic region of G555F mutant of Fibrinogen A alpha-chain associated with renal amyloidosis: proposed possible therapeutic intervention	6
Itaconic acid hybrids as potential anticancer agents	6
Design, synthesis and fungicidal activity of pyrazole–thiazole carboxamide derivatives	6
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines	6
Design, synthesis and mechanism study of novel natural-derived isoquinoline derivatives as antifungal agents	6
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	6
Synthesis of new chrysin derivatives with substantial antibiofilm activity	6
Green synthesis and biological activities assessment of some new chromeno[2,3-b]pyridine derivatives	6
Ultrasound-promoted convenient and ionic liquid [BMIM]BF4 assisted green synthesis of diversely functionalized pyrazolo quinoline core via one-pot multicomponent reaction, DFT study and pharmacologica	6
Synthesis and insecticidal activity of novel 1,2,4-triazole derivatives containing trifluoroacetyl moieties	6
Structure-based identification of galectin-1 selective modulators in dietary food polyphenols: a pharmacoinformatics approach	6
Design, synthesis, and preliminary pharmacological evaluation of novel thiazolidinone derivatives as potential benzodiazepine agonists	5
Synthesis of novel carboxamide- and carbohydrazide-benzimidazoles as selective butyrylcholinesterase inhibitors	5
Review and perspective on bioinformatics tools using machine learning and deep learning for predicting antiviral peptides	5
[TBP]2SO4 ionic liquid catalyst for 4MCR of pyridazinoindazole, indazolophthalazine and pyrazolophthalazine derivatives	5
WGS-based screening of the co-chaperone protein DjlA-induced curved DNA binding protein A (CbpA) from a new multidrug-resistant zoonotic mastitis-causing Klebsiella pneumoniae strain: a novel molecula	5
Analysis of the uncharted, druglike property space by self-organizing maps	5
Curse of La Corona: unravelling the scientific and psychological conundrums of the 21st century pandemic	5
Prediction of Rab5B inhibitors through integrative in silico techniques	5
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	5
Environmentally benign approach towards C–S cross-coupling reaction by organo-copper(II) complex	5
New apoptotic anti-triple-negative breast cancer theobromine derivative inhibiting EGFRWT and EGFRT790M: in silico and in vitro evaluation	5
One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles	5
Synthesis of 8-phenyl substituted 3-benzazecines with allene moiety, their thermal rearrangement and evaluation as acetylcholinesterase inhibitors	5
Nano-CuFe2O3-catalyzed green synthesis of novel quinazolinone–tetrazole hybrids as anti-cancer agents	5
Efficient Suzuki coupling over novel magnetic nanoparticle: Fe3O4/L-(+)-tartaric acid/Pd(0)	5
Machine learning prediction of empirical polarity using SMILES encoding of organic solvents	5
You must be flexible enough to be trained, Mr. Dynamics simulator	5
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms	5
Modeling of MT. P495, an mRNA-based vaccine against the phosphate-binding protein PstS1 of Mycobacterium tuberculosis	5
Photooxidation of 2,3-dihydroquinazolin-4(1H)-ones: retention or elimination of 2-substitution	5
External oxidant-free and transition metal-free synthesis of 5-amino-1,2,4-thiadiazoles as promising antibacterials against ESKAPE pathogen strains	5
Improved machine learning scoring functions for identification of Electrophorus electricus’s acetylcholinesterase inhibitors	5
2D-QSAR modeling and two-fold classification of 1,2,4-triazole derivatives for antitubercular potency against the dormant stage of Mycobacterium tuberculosis	5
New antiproliferative 3-substituted oxindoles inhibiting EGFR/VEGFR-2 and tubulin polymerization	5