Molecular Diversity

Article	Citations
Artificial intelligence to deep learning: machine intelligence approach for drug discovery	458
Therapeutic potential of pyrrole and pyrrolidine analogs: an update	68
Cytotoxic effect, enzyme inhibition, and in silico studies of some novel N-substituted sulfonyl amides incorporating 1,3,4-oxadiazol structural motif	58
First report of q-RASAR modeling toward an approach of easy interpretability and efficient transferability	55
New organosulfur metallic compounds as potent drugs: synthesis, molecular modeling, spectral, antimicrobial, drug likeness and DFT analysis	46
Identification of potential Mpro inhibitors for the treatment of COVID-19 by using systematic virtual screening approach	45
Evolving scenario of big data and Artificial Intelligence (AI) in drug discovery	43
Structure-based screening of novel lichen compounds against SARS Coronavirus main protease (Mpro) as potentials inhibitors of COVID-19	43
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	41
A multimodal deep learning-based drug repurposing approach for treatment of COVID-19	40
Molecular docking studies, molecular dynamics and ADME/tox reveal therapeutic potentials of STOCK1N-69160 against papain-like protease of SARS-CoV-2	40
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	40
Artificial intelligence and machine learning approaches for drug design: challenges and opportunities for the pharmaceutical industries	38
Recent trends in the chemistry of Sandmeyer reaction: a review	35
Unravelling the anticancer potency of 1,2,4-triazole-N-arylamide hybrids through inhibition of STAT3: synthesis and in silico mechanistic studies	35
Therapeutics for COVID-19: from computation to practices—where we are, where we are heading to	35
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	33
Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease	32
Synthesis, antimicrobial evaluation, and in silico studies of quinoline—1H-1,2,3-triazole molecular hybrids	32
A review on synthetic account of 1,2,4-oxadiazoles as anti-infective agents	32
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	31
Cross-coupling reactions towards the synthesis of natural products	31
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery	30
Potential phytochemical inhibitors of SARS-CoV-2 helicase Nsp13: a molecular docking and dynamic simulation study	28
Recent strategies in the synthesis of thiophene derivatives: highlights from the 2012–2020 literature	27

Machine learning models for classification tasks related to drug safety	26
Recent synthetic strategies toward the synthesis of spirocyclic compounds comprising six-membered carbocyclic/heterocyclic ring systems	26
Insight into potent TLR2 inhibitors for the treatment of disease caused by Mycoplasma pneumoniae based on machine learning approaches	25
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
Identification of potential inhibitors of coronavirus hemagglutinin-esterase using molecular docking, molecular dynamics simulation and binding free energy calculation	24
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	24
Novel bis-ureido-substituted sulfaguanidines and sulfisoxazoles as carbonic anhydrase and acetylcholinesterase inhibitors	24
Antioxidative and α-glucosidase inhibitory constituents of Polyscias guilfoylei: experimental and computational assessments	23
Machine learning-based modeling to predict inhibitors of acetylcholinesterase	23
Discovery of adapalene and dihydrotachysterol as antiviral agents for the Omicron variant of SARS-CoV-2 through computational drug repurposing	23
Synthesis of 4-alkylaminoimidazo[1,2-a]pyridines linked to carbamate moiety as potent α-glucosidase inhibitors	23
Synthesis of 1,2,3-triazolyl nucleoside analogues and their antiviral activity	23
Computational assessment of saikosaponins as adjuvant treatment for COVID-19: molecular docking, dynamics, and network pharmacology analysis	22
RETRACTED ARTICLE: CoViTris2020 and ChloViD2020: a striking new hope in COVID-19 therapy	22
Synthesis and characterization of novel acyl hydrazones derived from vanillin as potential aldose reductase inhibitors	22
In silico prediction of chemical-induced hematotoxicity with machine learning and deep learning methods	22
Structure-based identification of SARS-CoV-2 main protease inhibitors from anti-viral specific chemical libraries: an exhaustive computational screening approach	21
Predicting blood-to-plasma concentration ratios of drugs from chemical structures and volumes of distribution in humans	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
Machine learning models for predicting the activity of AChE and BACE1 dual inhibitors for the treatment of Alzheimer’s disease	21
Discovery of new PKN2 inhibitory chemotypes via QSAR-guided selection of docking-based pharmacophores	21
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	20
In silico evaluation of potential inhibitory activity of remdesivir, favipiravir, ribavirin and galidesivir active forms on SARS-CoV-2 RNA polymerase	20
Novel heterocyclic 1,3,4-oxadiazole derivatives of fluoroquinolones as a potent antibacterial agent: Synthesis and computational molecular modeling	19
In silico analysis and identification of antiviral coumarin derivatives against 3-chymotrypsin-like main protease of the novel coronavirus SARS-CoV-2	19
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
New ursolic acid derivatives bearing 1,2,3-triazole moieties: design, synthesis and anti-inflammatory activity in vitro and in vivo	18
Applications of artificial intelligence to drug design and discovery in the big data era: a comprehensive review	18
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	18
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
New insights into the catalytic mechanism of the SARS-CoV-2 main protease: an ONIOM QM/MM approach	17
Computational prediction of the effect of mutations in the receptor-binding domain on the interaction between SARS-CoV-2 and human ACE2	17
QSAR modeling without descriptors using graph convolutional neural networks: the case of mutagenicity prediction	17
Strategies for synthesis of 1,2,4-triazole-containing scaffolds using 3-amino-1,2,4-triazole	17
One-pot multi-component synthesis of novel chromeno[4,3-b]pyrrol-3-yl derivatives as alpha-glucosidase inhibitors	17
Natural flavonoids effectively block the CD81 receptor of hepatocytes and inhibit HCV infection: a computational drug development approach	17
Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study	17
Identification of promising multi-targeting inhibitors of obesity from Vernonia amygdalina through computational analysis	16
Design and synthesis of small molecular 2-aminobenzoxazoles as potential antifungal agents against phytopathogenic fungi	16
AI in drug development: a multidisciplinary perspective	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
Identification of 5-nitroindazole as a multitargeted inhibitor for CDK and transferase kinase in lung cancer: a multisampling algorithm-based structural study	16
Simultaneous ultrasound- and microwave-assisted one-pot ‘click’ synthesis of 3-formyl-indole clubbed 1,2,3-triazole derivatives and their biological evaluation	16
Convolutional neural networks (CNNs): concepts and applications in pharmacogenomics	16
In silico identification of potential inhibitors of vital monkeypox virus proteins from FDA approved drugs	15
Most recent strategies targeting estrogen receptor alpha for the treatment of breast cancer	15
Synthesis and evaluation of ursolic acid-based 1,2,4-triazolo[1,5-a]pyrimidines derivatives as anti-inflammatory agents	15
Quinolone: a versatile therapeutic compound class	15

Novel tacrine-based acetylcholinesterase inhibitors as potential agents for the treatment of Alzheimer’s disease: Quinolotacrine hybrids	15
Thiazolidine-2,4-dione-linked ciprofloxacin derivatives with broad-spectrum antibacterial, MRSA and topoisomerase inhibitory activities	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
Layered double hydroxides as heterogeneous catalyst systems in the cross-coupling reactions: an overview	15
In silico screening of neurokinin receptor antagonists as a therapeutic strategy for neuroinflammation in Alzheimer’s disease	14
High-throughput virtual screening of small-molecule inhibitors targeting immune cell checkpoints to discover new immunotherapeutics for human diseases	14
Selection of antileishmanial sesquiterpene lactones from SistematX database using a combined ligand-/structure-based virtual screening approach	14
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	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
Effect of platelet exosomes loaded with doxorubicin as a targeted therapy on triple-negative breast cancer cells	14
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices	14
Catalytic and non-catalytic amidation of carboxylic acid substrates	14
Identification of novel inhibitors of angiotensin-converting enzyme 2 (ACE-2) receptor from Urtica dioica to combat coronavirus disease 2019 (COVID-19)	14
Synthesis and evaluation of novel arylisoxazoles linked to tacrine moiety: in vitro and in vivo biological activities against Alzheimer’s disease	13
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
In silico design of novel aptamers utilizing a hybrid method of machine learning and genetic algorithm	13
4H-benzochromene derivatives as novel tyrosinase inhibitors and radical scavengers: synthesis, biological evaluation, and molecular docking analysis	13
Phosphorus–nitrogen compounds: part 53—synthesis, characterization, cytotoxic and antimicrobial activity, DNA interaction and molecular docking studies of new mono- and dispirocyclotriphosphazenes wit	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	12
Synthetic strategies, SAR studies, and computer modeling of indole 2 and 3-carboxamides as the strong enzyme inhibitors: a review	12
Eco-friendly and regiospecific intramolecular cyclization reactions of cyano and carbonyl groups in N,N-disubstituted cyanamide	12
A novel nonlinear time-varying sigmoid transfer function in binary whale optimization algorithm for descriptors selection in drug classification	12
Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening, molecular dynamics simulations and binding free energy calculations	11
Indole-fused spirochromenes as potential anti-tubercular agents: design, synthesis and in vitro evaluation	11
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	11
Head-to-head bisbenzazole derivatives as antiproliferative agents: design, synthesis, in vitro activity, and SAR analysis	11
Computational investigation of drug bank compounds against 3C-like protease (3CLpro) of SARS-CoV-2 using deep learning and molecular dynamics simulation	11
Anticonvulsant activity, molecular modeling and synthesis of spirooxindole-4H-pyran derivatives using a novel reusable organocatalyst	11
Structure-based drug design, synthesis and screening of MmaA1 inhibitors as novel anti-TB agents	11
Machine learning models to select potential inhibitors of acetylcholinesterase activity from SistematX: a natural products database	11
Probing marine brown macroalgal phlorotannins as antiviral candidate against SARS-CoV-2: molecular docking and dynamics simulation approach	11
Molecular insights on ABL kinase activation using tree-based machine learning models and molecular docking	11
Ellagic acid and human cancers: a systems pharmacology and docking study to identify principal hub genes and main mechanisms of action	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
Kaempferol and Apigenin suppresses the stemness properties of TNBC cells by modulating Sirtuins	11
Recent advances in the green synthesis of Betti bases and their applications: a review	11
COVID-19: inflammatory responses, structure-based drug design and potential therapeutics	11
Mechanistic insight of cell anti-proliferative activity of fluoroquinolone drug-based Cu(II) complexes	11
Defective ORF8 dimerization in SARS-CoV-2 delta variant leads to a better adaptive immune response due to abrogation of ORF8-MHC1 interaction	11
Design and synthesis of phenoxymethybenzoimidazole incorporating different aryl thiazole-triazole acetamide derivatives as α-glycosidase inhibitors	11
Some metal chelates with Schiff base ligand: synthesis, structure elucidation, thermal behavior, XRD evaluation, antioxidant activity, enzyme inhibition, and molecular docking studies	10
Synthesis of novel antioxidant and antitumor 5-aminopyrazole derivatives, 2D/3D QSAR, and molecular docking	10
Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies	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
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
Comparative biological study between quinazolinyl–triazinyl semicarbazide and thiosemicarbazide hybrid derivatives	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, synthesis and molecular docking of new [1,2,4] triazolo[4,3-a]quinoxaline derivatives as anticancer agents targeting VEGFR-2 kinase	10
Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors	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
Using Chou’s 5-steps rule to study pharmacophore-based virtual screening of SARS-CoV-2 Mpro inhibitors	10
Montmorillonite clay-based heterogenous catalyst for the synthesis of nitrogen heterocycle organic moieties: a review	10
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	10
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	9
Artificial intelligence and machine-learning approaches in structure and ligand-based discovery of drugs affecting central nervous system	9
Fukuyama reduction, Fukuyama coupling and Fukuyama–Mitsunobu alkylation: recent developments and synthetic applications	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
Synthesis of pyrazole-4-carboxamides as potential fungicide candidates	9
Recent synthetic strategies of small heterocyclic organic molecules with optoelectronic applications: a review	9
Synthesis and molecular docking of new N4-piperazinyl ciprofloxacin hybrids as antimicrobial DNA gyrase inhibitors	9
Virtual screening and drug repurposing experiments to identify potential novel selective MAO-B inhibitors for Parkinson’s disease treatment	9
Microwave-assisted synthesis, spectroscopic characterization, and biological evaluation of fused thieno[2,3-d]pyrimidines as potential anti-cancer agents targeting EGFRWT and EGFRT790M	9
Mce1R of Mycobacterium tuberculosis prefers long-chain fatty acids as specific ligands: a computational study	9
Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease	9
Antibacterial natural products from microbial and fungal sources: a decade of advances	9
Antiproliferative and antiinflammatory coxib–combretastatin hybrids suppress cell cycle progression and induce apoptosis of MCF7 breast cancer cells	9
Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents	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
A multi-conformational virtual screening approach based on machine learning targeting PI3Kγ	8
Solvent-free synthesis of new spiropyrroloindole compounds using Fe3O4/TiO2/MWCNTs MNCs via multicomponent reactions: assessment of new spiropyrroloindole antioxidant activity	8
Screening of potent STAT3-SH2 domain inhibitors from JAK/STAT compound library through molecular dynamics simulation	8
Chemistry and anti-herpes simplex virus type 1 evaluation of 4-substituted-1H-1,2,3-triazole-nitroxyl-linked hybrids	8
Metal-free visible light mediated direct C–H amination of benzoxazole with secondary amines	8
Chemical composition and therapeutic mechanism of Xuanbai Chengqi Decoction in the treatment of COVID-19 by network pharmacology, molecular docking and molecular dynamic analysis	8
Synthesis of 3,3′-methylenebis(4-hydroxyquinolin-2(1H)-ones) of prospective anti-COVID-19 drugs	8
Synthesis, carbonic anhydrase inhibition, anticancer activity, and molecular docking studies of 1,3,4-oxadiazole derivatives	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
Identification of tyrosine kinase inhibitors from Panax bipinnatifidus and Panax pseudoginseng for RTK—HER2 and VEGFR2 receptors, by in silico approach	8

Current advances in the synthetic strategies of 2-arylbenzothiazole	8
Predicting HIV drug resistance using weighted machine learning method at target protein sequence-level	8
Estimation of the reducing power and electrochemical behavior of few flavonoids and polyhydroxybenzophenones substantiated by bond dissociation energy: a comparative analysis	8
Synthesis, antifungal activity and 3D-QSAR study of novel acyl thiourea compounds containing gem-dimethylcyclopropane ring	8
Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents	8
PTSA-catalyzed selective synthesis and antibacterial evaluation of 1,2-disubstituted benzimidazoles	7
Synthesis of new curcumin-based aminocarbonitrile derivatives incorporating 4H-pyran and 1,4-dihydropyridine heterocycles	7
Identification of FDA-approved drugs with triple targeting mode of action for the treatment of monkeypox: a high throughput virtual screening study	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
Design and synthesis of novel quinazolinyl-bisspirooxindoles as potent anti-tubercular agents: an ultrasound-promoted methodology	7
CHK1 kinase inhibition: identification of allosteric hits using MD simulations, pharmacophore modeling, docking and MM-PBSA calculations	7
Designing a novel SOX9 based multi-epitope vaccine to combat metastatic triple-negative breast cancer using immunoinformatics approach	7
Design and in vitro analysis of SIRT2 inhibitor targeting Parkinson’s disease	7
Systematic review on the application of machine learning to quantitative structure–activity relationship modeling against Plasmodium falciparum	7
Unravelling the anti-inflammatory mechanism of Allium cepa: an integration of network pharmacology and molecular docking approaches	7
Synthesis and potent antimicrobial activity of novel coumarylthiazole α-aminophosphonates derivatives	7
Ligand-based virtual screening, molecular docking, and molecular dynamics of eugenol analogs as potential acetylcholinesterase inhibitors with biological activity against Spodoptera frugiperda	7
Antibacterial and antioxidant assay of novel heteroaryl-substituted methane derivatives synthesized via ceric ammonium nitrate (CAN) catalyzed one-pot green approach	7
PTML modeling for peptide discovery: in silico design of non-hemolytic peptides with antihypertensive activity	7
Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review	7
Identification of potential flavonoid compounds as antibacterial therapeutics against Klebsiella pneumoniae infection using structure-based virtual screening and molecular dynamics simulation	7
Dihydroquinazolin-4(1H)-one derivatives as novel and potential leads for diabetic management	7
Multinomial classification of NLRP3 inhibitory compounds based on large scale machine learning approaches	7
QSAR analysis of 3-pyrimidin-4-yl-oxazolidin-2-one derivatives isocitrate dehydrogenase inhibitors using Topomer CoMFA and HQSAR methods	7
Mining therapeutic targets from the antibiotic-resistant Campylobacter coli and virtual screening of natural product inhibitors against its riboflavin synthase	7
New benzamide derivatives and their nicotinamide/cinnamamide analogs as cholinesterase inhibitors	7
Novel (Z)/(E)-1,2,4-triazole derivatives containing oxime ether moiety as potential ergosterol biosynthesis inhibitors: design, preparation, antifungal evaluation, and molecular docking	7
Type II c-Met inhibitors: molecular insight into crucial interactions for effective inhibition	7
Anticancer activity and evaluation of apoptotic genes expression of 2-azetidinones containing anthraquinone moiety	7
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	7
Exploring naphthyl derivatives as SARS-CoV papain-like protease (PLpro) inhibitors and its implications in COVID-19 drug discovery	7
Discovery of new small-molecule cyclin-dependent kinase 6 inhibitors through computational approaches	7
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
Design and synthesis of novel 2,2-dimethylchromene derivatives as potential antifungal agents	6
A review on the synthesis of heteroannulated quinolones and their biological activities	6
Recent updates on structural insights of MAO-B inhibitors: a review on target-based approach	6
Focused library of phenyl-fused macrocyclic amidinoureas as antifungal agents	6
Design, combinatorial synthesis and cytotoxic activity of 2-substituted furo[2,3-d]pyrimidinone and pyrrolo[2,3-d]pyrimidinone library	6
Towards systematic exploration of chemical space: building the fragment library module in molecular property diagnostic suite	6
Synthesis of styryl-linked fused dihydropyridines by catalyst-free multicomponent reactions	6
A novel artificial intelligence protocol to investigate potential leads for diabetes mellitus	6
Evaluation of the target-specific therapeutic potential of herbal compounds for the treatment of cancer	6
Repurposing the antibacterial drugs for inhibition of SARS-CoV2-PLpro using molecular docking, MD simulation and binding energy calculation	6
Green synthesis and biological activities assessment of some new chromeno[2,3-b]pyridine derivatives	6
Application of phenacyl bromide analogs as a versatile organic intermediate for the synthesis of heterocyclic compounds via multicomponent reactions	6
The Brazilian compound library (BraCoLi) database: a repository of chemical and biological information for drug design	6
Synthesis and biological evaluation in vitro and in silico of N-propionyl-N′-benzeneacylhydrazone derivatives as cruzain inhibitors of Trypanosoma cruzi	6
Application of NMI-TfCl-mediated amide bond formation in the synthesis of biologically relevant oxadiazole derivatives employing less basic (hetero)aryl amines	6
Itaconic acid hybrids as potential anticancer agents	6
Recent developments in green approaches for sustainable synthesis of indole-derived scaffolds	6
The evaluation of 1-tetralone and 4-chromanone derivatives as inhibitors of monoamine oxidase	6
Design, synthesis and fungicidal activity of 3,4-dichloroisothiazolocoumarin-containing strobilurins	6
Computational design of PD-L1 small molecule inhibitors for cancer therapy	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 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
Network pharmacology, molecular docking, and molecular dynamics simulation to elucidate the mechanism of anti-aging action of Tinospora cordifolia	6
Molecular dynamics-guided receptor-dependent 4D-QSAR studies of HDACs inhibitors	6
Synthesis and insecticidal activity of novel 1,2,4-triazole derivatives containing trifluoroacetyl moieties	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
Discovery of novel DGAT1 inhibitors by combination of machine learning methods, pharmacophore model and 3D-QSAR model	6
Quinoline derivatives volunteering against antimicrobial resistance: rational approaches, design strategies, structure activity relationship and mechanistic insights	6
Modeling and simulation study to identify threonine synthase as possible drug target in Leishmania major	6
Synthesis, characterization, antibacterial evaluation, 2D-QSAR modeling and molecular docking studies for benzocaine derivatives	6
Recent advances in the area of plant-based anti-cancer drug discovery using computational approaches	6
Targeting SARS-CoV-2 non-structural protein 13 via helicase-inhibitor-repurposing and non-structural protein 16 through pharmacophore-based screening	6
Urease: a highly efficient biocatalyst for synthesis of polyhydroquinolines and polyhydroacridines from the ammonia formed in situ	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
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
Design and exploration of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives as energetic materials	6