Chemical Biology & Drug Design

Bitterless guaifenesin prodrugs—design, synthesis, characterization, in vitro kinetics, and bitterness studies

Design and synthesis of 2‐phenyl benzimidazole derivatives as VEGFR‐2 inhibitors with anti‐breast cancer activity

Synthesis, anticancer activity and cytotoxicity of 7‐O‐β‐d‐galactosyl‐polyethylene glycol‐epothilone B

Design, synthesis, and antiplasmodial evaluation of a series of novel sulfoximine analogues of carbohydrate‐based thiochromans

The activity and action mechanism of novel short selective LL‐37‐derived anticancer peptides against clinical isolates of Escherichia coli

Effect of isoxazole derivatives of tetrahydrofuran neolignans on intracellular amastigotes of Leishmania (Leishmania) amazonensis: A structure–activity relationship comparative study with triazole‐neolignan‐based compounds

Molecular determinants of chemical modulation of two‐pore domain potassium channels

Design and synthesis of 5‐(5‐nitrothiophen‐2‐yl)‐3‐phenyl‐4,5‐dihydro‐1H‐pyrazole derivatives with improved solubility and potential antituberculosis activity

Molecular design of sequence‐minimized, structure‐optimized, and hydrocarbon‐stapled helix–helix interactions in the trimer‐of‐hairpins motif of pediatric pneumonia RSV‐F protein

Click chemistry‐based synthesis and cytotoxic activity evaluation of 4α‐triazole acetate podophyllotoxin derivatives

Combined comparative molecular field analysis, comparative molecular similarity indices analysis, molecular docking and molecular dynamics studies of histone deacetylase 6 inhibitors

Searching for analgesic drug candidates alleviating oxaliplatin‐induced cold hypersensitivity in mice

Antifungal, anticancer, and docking studies of colchiceine complexes with monovalent metal cation salts

Beyond model interpretability using LDA and decision trees for α‐amylase and α‐glucosidase inhibitor classification studies

Discovery of novel PC‐PLC activity inhibitors

Medicinal chemistry of oxazines as promising agents in drug discovery

Regulation of matrix metalloproteinases 2 and 9 in corneal neovascularization

Design, synthesis and evaluations of spiro‐fused benzoxaborin derivatives as novel boron‐containing compounds

An in silico approach to discover the best molecular modeling strategy for designing novel CDK4 inhibitors

Design, synthesis, and biological evaluation of 4‐aminopyrimidine or 4,6‐diaminopyrimidine derivatives as beta amyloid cleaving enzyme‐1 inhibitors

New resistance mutations to nucleoside reverse transcriptase inhibitors at codon 184 of HIV‐1 reverse transcriptase (M184L and M184T)

Design and synthesis of phenylpiperazine derivatives as potent anticancer agents for prostate cancer

Design, synthesis, and biological evaluation of target water‐soluble hydroxamic acid‐based HDACi derivatives as prodrugs

Understanding conformational diversity of heat shock protein 90 (HSP90) and binding features of inhibitors to HSP90 via molecular dynamics simulations

Pharmacophoric features for a very potent 5‐spirofluorenehydantoin inhibitor of cancer efflux pump ABCB1, based on X‐ray analysis

Bennett acceptance ratio method to calculate the binding free energy of BACE1 inhibitors: Theoretical model and design of new ligands of the enzyme

Design, synthesis, antimicrobial, and DNA gyrase inhibitory properties of fluoroquinolone–dichloroacetic acid hybrids

Synthesis and biological evaluation of quinoxaline derivatives as tubulin polymerization inhibitors that elevate intracellular ROS and triggers apoptosis via mitochondrial pathway

Docking simulation and antibiotic discovery targeting the MlaC protein in Gram‐negative bacteria

Fragment‐ and negative image‐based screening of phosphodiesterase 10A inhibitors

Arctigenin promotes bone formation involving PI3K/Akt/PPARγ signaling pathway

Preliminary application of micro‐SPECT/CT imaging by 99mTc‐tricine‐EDDA‐HYNIC‐c‐Met for non‐small‐cell lung cancer

Proteoliposome‐based model for screening inhibitors targeting histidine kinase AgrC

New library of pyrazole–imidazo[1,2‐α]pyridine molecular conjugates: Synthesis, antibacterial activity and molecular docking studies

Triterpenes from Poria cocos are revealed as potential retinoid X receptor selective agonists based on cell and in silico evidence

SAR study on inhibitors of GIIA secreted phospholipase A2 using machine learning methods

In search of novel protein drug targets for treatment of Enterococcus faecalis infections

Disulfide engineering on temporin‐SHf: Stabilizing the bioactive conformation of an ultra‐short antimicrobial peptide

The molecular mechanism of pH‐regulating C3d‐CR2 interactions: Insights from molecular dynamics simulation

Allosteric mechanism of an oximino‐piperidino‐piperidine antagonist for the CCR5 chemokine receptor

Screening protocol for the identification of modulators by immunofluorescent cell‐based assay

Effect of terminal arrangement of tryptophan on biological activity of symmetric α‐helix‐forming peptides

A high‐quality homology model for the human dopamine transporter validated for drug design purposes

Identification of Potential Drug-targets by Combining Evolutionary Information Extracted from Frequency Profiles and Molecular Topological Structures.

Discovery of prolyl hydroxylase 2 inhibitors with new chemical scaffolds as in vivo active erythropoietin inducers through a combined virtual screening strategy

Discovery of small molecule agonists targeting neuropeptide Y4 receptor using homology modeling and virtual screening

Development of bisubstrate analog inhibitors of aspartate N‐acetyltransferase, a critical brain enzyme