Molecular Diversity

Article	Citations
Artificial intelligence to deep learning: machine intelligence approach for drug discovery	405
Therapeutic potential of pyrrole and pyrrolidine analogs: an update	61
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif	53
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	51
New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis	44
Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach	43
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19	42
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	40
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19	39
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2	38
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	37
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to	35
Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies	35
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery	35
Recent trends in the chemistry of Sandmeyer reaction: a review	33
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease	31
Synthesis, antimicrobial evaluation, and in silico studies of quinoline—1H-1,2,3-triazole molecular hybrids	31
A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents	30
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries	30
Design, synthesis, and molecular docking studies of new [1,2,4]triazolo[4,3-a]quinoxaline derivatives as potential A2B receptor antagonists	30
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	30
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery	29
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	29
Cross-coupling reactions towards the synthesis of natural products	28
Design, synthesis, and anticancer activity of novel 4-thiazolidinone-phenylaminopyrimidine hybrids	27

Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study	27
Recent strategies in the synthesis of thiophene derivatives: highlights from the 2012–2020 literature	26
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	25
Polarizability: a promising descriptor to study chemical–biological interactions	23
Machine learning models for classification tasks related to drug safety	23
Synthesis of 1,2,3-triazolyl nucleoside analogues and their antiviral activity	23
Synthesis of 4-alkylaminoimidazo[1,2-a]pyridines linked to carbamate moiety as potent α-glucosidase inhibitors	22
In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods	22
Antioxidative and α-glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessments	22
RETRACTED ARTICLE: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy	22
Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing	21
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach	21
Recent development in the synthesis of heterocycles by 2-naphthol-based multicomponent reactions	21
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation	21
In vitro antimicrobial evaluation and in silico studies of coumarin derivatives tagged with pyrano-pyridine and pyrano-pyrimidine moieties as DNA gyrase inhibitors	21
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	21
Synthesis, biological evaluation, theoretical investigations, docking study and ADME parameters of some 1,4-bisphenylhydrazone derivatives as potent antioxidant agents and acetylcholinesterase inhibit	21
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis	21
Recent synthetic strategies toward the synthesis of spirocyclic compounds comprising six-membered carbocyclic/heterocyclic ring systems	20
Design, synthesis and evaluation of new chromone-derived aminophosphonates as potential acetylcholinesterase inhibitor	20
Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores	20
In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase	20
Machine learning-based modeling to predict inhibitors of acetylcholinesterase	20
Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors	20
Insight into potent TLR2 inhibitors for the treatment of disease caused by Mycoplasma pneumoniae based on machine learning approaches	20
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans	20
Design and synthesis of 4,5-diphenyl-imidazol-1,2,3-triazole hybrids as new anti-diabetic agents: in vitro α-glucosidase inhibition, kinetic and docking studies	19
Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors	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
Introducing a pyrazolopyrimidine as a multi-tyrosine kinase inhibitor, using multi-QSAR and docking methods	18
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach	17
In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2	17
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction	17
The anti-HCV, Sofosbuvir, versus the anti-EBOV Remdesivir against SARS-CoV-2 RNA dependent RNA polymerase in silico	17
ABCpred: a webserver for the discovery of acetyl- and butyryl-cholinesterase inhibitors	17
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease	17
Strategies for synthesis of 1,2,4-triazole-containing scaffolds using 3-amino-1,2,4-triazole	16
New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo	16
Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study	16
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2	16
Systematic virtual screening in search of SARS CoV-2 inhibitors against spike glycoprotein: pharmacophore screening, molecular docking, ADMET analysis and MD simulations	16
Novel 1,2,4-triazole analogues as mushroom tyrosinase inhibitors: synthesis, kinetic mechanism, cytotoxicity and computational studies	16
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors	16
Identification of promising multi-targeting inhibitors of obesity from Vernonia amygdalina through computational analysis	15
Design and synthesis of small molecular 2-aminobenzoxazoles as potential antifungal agents against phytopathogenic fungi	15
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	15
Synthesis and evaluation of ursolic acid-based 1,2,4-triazolo[1,5-a]pyrimidines derivatives as anti-inflammatory agents	15
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling	15
Layered double hydroxides as heterogeneous catalyst systems in the cross-coupling reactions: an overview	15
Simultaneous ultrasound- and microwave-assisted one-pot ‘click’ synthesis of 3-formyl-indole clubbed 1,2,3-triazole derivatives and their biological evaluation	15

AI in drug development: a multidisciplinary perspective	15
Modeling and insights into molecular basis of low molecular weight respiratory sensitizers	14
Catalytic and non-catalytic amidation of carboxylic acid substrates	14
Interaction between piperine and genes associated with sciatica and its mechanism based on molecular docking technology and network pharmacology	14
Application of nitrogen-rich porous organic polymer for the solid-phase synthesis of 2-amino-4H-benzo[b]pyran scaffolds using ball milling process	14
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review	14
Selection of antileishmanial sesquiterpene lactones from SistematX database using a combined ligand-/structure-based virtual screening approach	14
Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach	14
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics	14
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)	14
Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids	14
Pharmacoinformatics-based identification of transmembrane protease serine-2 inhibitors from Morus Alba as SARS-CoV-2 cell entry inhibitors	13
Synthesis, spectral analysis, DFT calculations, biological potential and molecular docking studies of indole appended pyrazolo-triazine	13
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities	13
Distinguishing drug/non-drug-like small molecules in drug discovery using deep belief network	13
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices	13
Most recent strategies targeting estrogen receptor alpha for the treatment of breast cancer	13
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	13
Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide	12
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells	12
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	12
In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs	12
Synthetic strategies, SAR studies, and computer modeling of indole 2 and 3-carboxamides as the strong enzyme inhibitors: a review	12
In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm	12
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases	12
A novel nonlinear time-varying sigmoid transfer function in binary whale optimization algorithm for descriptors selection in drug classification	12
Structure-based drug design, synthesis and screening of MmaA1 inhibitors as novel anti-TB agents	11
Indole-fused spirochromenes as potential anti-tubercular agents: design, synthesis and in vitro evaluation	11
COVID-19: inflammatory responses, structure-based drug design and potential therapeutics	11
Synthesis and evaluation of novel arylisoxazoles linked to tacrine moiety: in vitro and in vivo biological activities against Alzheimer’s disease	11
Synthesis and antitumor evaluation of (aryl)methyl-amine derivatives of dehydroabietic acid-based B ring-fused-thiazole as potential PI3K/AKT/mTOR signaling pathway inhibitors	11
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach	11
4H-benzochromene derivatives as novel tyrosinase inhibitors and radical scavengers: synthesis, biological evaluation, and molecular docking analysis	11
Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins	11
Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study	11
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations	10
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database	10
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	10
Design, synthesis and evaluation of dihydrotriazine derivatives-bearing 5-aryloxypyrazole moieties as antibacterial agents	10
Head-to-head bisbenzazole derivatives as antiproliferative agents: design, synthesis, in vitro activity, and SAR analysis	10
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking	10
Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies	10
Synthesis, computational study and cytotoxicity of 4-hydroxycoumarin-derived imines/enamines	10
Quinolone: a versatile therapeutic compound class	10
Phosphorus–nitrogen compounds: part 53—synthesis, characterization, cytotoxic and antimicrobial activity, DNA interaction and molecular docking studies of new mono- and dispirocyclotriphosphazenes wit	10
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	10
Synthesis of novel antioxidant and antitumor 5-aminopyrazole derivatives, 2D/3D QSAR, and molecular docking	10
Ellagic acid and human cancers: a systems pharmacology and docking study to identify principal hub genes and main mechanisms of action	10
Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst	10
In silico screening of neurokinin receptor antagonists as a therapeutic strategy for neuroinflammation in Alzheimer’s disease	10
Recent advances in the green synthesis of Betti bases and their applications: a review	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
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction	10
Ultrasound-assisted, low-solvent and acid/base-free synthesis of 5-substituted 1,3,4-oxadiazole-2-thiols as potent antimicrobial and antioxidant agents	10
A facile green synthesis of MgCoFe2O4 nanomaterials with robust catalytic performance in the synthesis of pyrano[2,3-d]pyrimidinedione and their bis-derivatives	10
Design and synthesis of phenoxymethybenzoimidazole incorporating different aryl thiazole-triazole acetamide derivatives as α-glycosidase inhibitors	10
Antiproliferative and antiinflammatory coxib–combretastatin hybrids suppress cell cycle progression and induce apoptosis of MCF7 breast cancer cells	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
Mce1R of Mycobacterium tuberculosis prefers long-chain fatty acids as specific ligands: a computational study	9
Fukuyama reduction, Fukuyama coupling and Fukuyama–Mitsunobu alkylation: recent developments and synthetic applications	9
Naturally occurring plant-based anticancerous candidates as prospective ABCG2 inhibitors: an in silico drug discovery study	9
Comparative biological study between quinazolinyl–triazinyl semicarbazide and thiosemicarbazide hybrid derivatives	9
Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation	9
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	9
Recent synthetic strategies of small heterocyclic organic molecules with optoelectronic applications: a review	9
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	9
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors	9
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment	9
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors	9
Synthesis of pyrazole-4-carboxamides as potential fungicide candidates	9
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system	9
Montmorillonite clay-based heterogenous catalyst for the synthesis of nitrogen heterocycle organic moieties: a review	9
Antibacterial natural products from microbial and fungal sources: a decade of advances	9
Chemistry and anti-herpes simplex virus type 1 evaluation of 4-substituted-1H-1,2,3-triazole-nitroxyl-linked hybrids	8
Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFRWT and EGFRT790M	8
Design of potential anti-tumor PARP-1 inhibitors by QSAR and molecular modeling studies	8
Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease	8
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	8
Mechanistic insight of cell anti-proliferative activity of fluoroquinolone drug-based Cu(II) complexes	8
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	8

A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ	8
Synthesis, antifungal activity and 3D-QSAR study of novel acyl thiourea compounds containing gem-dimethylcyclopropane ring	8
Design, synthesis and molecular docking of new [1,2,4] triazolo[4,3-a]quinoxaline derivatives as anticancer agents targeting VEGFR-2 kinase	8
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents	8
Current advances in the synthetic strategies of 2-arylbenzothiazole	8
Estimation of the reducing power and electrochemical behavior of few flavonoids and polyhydroxybenzophenones substantiated by bond dissociation energy: a comparative analysis	8
Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents	8
Rational approaches for the design of various GABA modulators and their clinical progression	7
Drug design by machine-trained elastic networks: predicting Ser/Thr-protein kinase inhibitors’ activities	7
Synthesis, β-glucuronidase inhibition and molecular docking studies of cyano-substituted bisindole hydrazone hybrids	7
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	7
Identification of tyrosine kinase inhibitors from Panax bipinnatifidus and Panax pseudoginseng for RTK—HER2 and VEGFR2 receptors, by in silico approach	7
Anticancer activity and evaluation of apoptotic genes expression of 2-azetidinones containing anthraquinone moiety	7
Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors	7
Dihydroquinazolin-4(1H)-one derivatives as novel and potential leads for diabetic management	7
Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach	7
Synthesis of 3,3′-methylenebis(4-hydroxyquinolin-2(1H)-ones) of prospective anti-COVID-19 drugs	7
New benzamide derivatives and their nicotinamide/cinnamamide analogs as cholinesterase inhibitors	7
Synthesis of new curcumin-based aminocarbonitrile derivatives incorporating 4H-pyran and 1,4-dihydropyridine heterocycles	7
In silico identification of 1,2,4-triazoles as potential Candida Albicans inhibitors using 3D-QSAR, molecular docking, molecular dynamics simulations, and ADMET profiling	7
Metal-free visible light mediated direct C–H amination of benzoxazole with secondary amines	7
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	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
Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level	7
Design and in vitro analysis of SIRT2 inhibitor targeting Parkinson’s disease	7
Discovery of new small-molecule cyclin-dependent kinase 6 inhibitors through computational approaches	7
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase	7
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	7
CHK1 kinase inhibition: identification of allosteric hits using MD simulations, pharmacophore modeling, docking and MM-PBSA calculations	7
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review	7
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity	7
Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery	7
Investigation of the cytotoxicity of bioinspired coumarin analogues towards human breast cancer cells	7
Synthesis, carbonic anhydrase inhibition, anticancer activity, and molecular docking studies of 1,3,4-oxadiazole derivatives	7
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	6
PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles	6
Synthesis of styryl-linked fused dihydropyridines by catalyst-free multicomponent reactions	6
Synthesis and potent antimicrobial activity of novel coumarylthiazole α-aminophosphonates derivatives	6
Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies	6
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study	6
Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches	6
A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus	6
Urease: a highly efficient biocatalyst for synthesis of polyhydroquinolines and polyhydroacridines from the ammonia formed in situ	6
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	6
Solvent-free synthesis of new spiropyrroloindole compounds using Fe3O4/TiO2/MWCNTs MNCs via multicomponent reactions: assessment of new spiropyrroloindole antioxidant activity	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
Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library	6
Itaconic acid hybrids as potential anticancer agents	6
Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda	6
Synthesis, characterization, antibacterial evaluation, 2D-QSAR modeling and molecular docking studies for benzocaine derivatives	6
Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds	6
Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening	6
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	6
Synthesis and antimicrobial activities of some novel diastereoselective monocyclic cis-β-lactams using 2-ethoxy carbonyl DCPN as a carboxylic acid activator	6
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	6
Molecular dynamics-guided receptor-dependent 4D-QSAR studies of HDACs inhibitors	6
Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches	6
QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods	6
Novel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking	6
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	6
The evaluation of 1-tetralone and 4-chromanone derivatives as inhibitors of monoamine oxidase	6
N-Benzylation of 6-aminoflavone by reductive amination and efficient access to some novel anticancer agents via topoisomerase II inhibition	6
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition	6
Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite	6
Green synthesis and biological activities assessment of some new chromeno[2,3-b]pyridine derivatives	6
PANI-Fe3O4@ZnO nanocomposite as magnetically recoverable organometallic nanocatalyst promoted synthesis of new Azo chromene dyes and evaluation of their antioxidant and antimicrobial activities	6
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design	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
Synthesis and insecticidal activity of novel 1,2,4-triazole derivatives containing trifluoroacetyl moieties	6
Visible-light-mediated one-pot efficient synthesis of 1-aryl-1H,3H-thiazolo[3,4-a]benzimidazoles: a metal-free photochemical approach in aqueous ethanol	5
Molecular mechanism of Rhubarb in the treatment of non-small cell lung cancer based on network pharmacology and molecular docking technology	5
Photooxidation of 2,3-dihydroquinazolin-4(1H)-ones: retention or elimination of 2-substitution	5
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	5
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	5
Synthesis and biological evaluation in vitro and in silico of N-propionyl-N′-benzeneacylhydrazone derivatives as cruzain inhibitors of Trypanosoma cruzi	5
Design, synthesis and antifungal activity of novel amide derivatives containing a pyrrolidine moiety as potential succinate dehydrogenase inhibitors	5
Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights	5
Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach	5
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model	5
Urea hydrogen peroxide-initiated synthesis of pyranopyrazoles through oxidative coupling under base- and metal-free conditions by physical grinding method	5
[TBP]2SO4 ionic liquid catalyst for 4MCR of pyridazinoindazole, indazolophthalazine and pyrazolophthalazine derivatives	5
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	5
A review on the synthesis of heteroannulated quinolones and their biological activities	5
Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents	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
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines	5
Classification models and SAR analysis on CysLT1 receptor antagonists using machine learning algorithms	5
Multi-scale mechanism of antiviral drug-alike phytoligands from Ayurveda in managing COVID-19 and associated metabolic comorbidities: insights from network pharmacology	5
Anti-tubercular activity evaluation of natural compounds by targeting Mycobacterium tuberculosis resuscitation promoting factor B inhibition: An in silico study	5
Computational design of PD-L1 small molecule inhibitors for cancer therapy	5
A system-level approach to investigate alloxan-induced toxicity in microtubule-binding protein to lead type 2 diabetes mellitus	5
Curse of La Corona: unravelling the scientific and psychological conundrums of the 21st century pandemic	5
The liquid phase of 4,4'-trimethylenedipiperidine: a safe and greener dual-task agent for clean and facile synthesis of coumarin derivatives	5
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	5
Synthesis of mono- and bis-spirooxindole derivatives “on water” using double salt of aluminum sulfate–sulfuric acid as a reusable catalyst	5