ProBID-Net: a deep learning model for protein-protein binding interface design.

Protein-protein interactions are pivotal in numerous biological processes. The computational design of these interactions facilitates the creation of novel binding proteins, crucial for advancing biopharmaceutical products. With the evolution of artificial intelligence (AI), protein design tools have swiftly transitioned from scoring-function-based to AI-based models.

Discovery of novel tubulin CBSI from the indanone scaffold for the treatment of colorectal cancer.

In view of the serious adverse reactions and clinical toxicity of first line therapy 5-fluorouracil and lack of small molecule therapeutics in colorectal cancer chemotherapy, a series of natural scaffold-based 3-arylindanone derivatives (9a-q) were designed, synthesized and evaluated as tubulin polymerization inhibitors targeting the colchicine site. The most potent colchicine binding site inhibitor (CBSI), , exhibited 14-38 times more dominant anti-proliferative activity against three colon cancer cell lines than 5-fluorouracil. Particularly, showed higher selectivity against human normal cells compared with 5-fluorouracil and colchicine, and displayed negligible cardiotoxicity through hERG assessment.

Antimicrobial activities and mechanisms of extract and components of herbs in East Asia.

Antibacterial drugs face increasing challenges due to drug resistance and adverse reactions, which has created a pressing need for the discovery and development of novel antibacterial drugs. Herbs have played an important role in the treatment of infectious diseases. This review aims to summarize, analyze and evaluate the antibacterial activities and mechanisms of components from popular herbs in East Asia.

Mechanism of diastereoisomer-induced chirality of BiOBr.

Chiral molecule-driven asymmetric structures are known to be elusive because of the intriguing chirality transfer from chiral molecules to achiral species. Here, we found that the chiral assembly of BiOBr is independent of the chirality of the organic molecular inducer but dependent on geometric structural matching between the inducer and inorganic species. Diastereoisomeric sugar alcohols (DSAs) with identical numbers of carbon chiral centers and functional groups but with different / configurations and optical activities (OAs) were chosen as symmetry-breaking agents for inducing chiral mesostructured BiOBr films (CMBFs) under hydrothermal conditions.

Tailored Lipoprotein-Like miRNA Delivery Nanostructure Suppresses Glioma Stemness and Drug Resistance through Receptor-Stimulated Macropinocytosis.

Glioma initiating cells (GICs) function as the seed for the propagation and relapse of glioma. Designing a smart and efficient strategy to target the GICs and to suppress the multiple signaling pathways associated with stemness and chemoresistance is essential to achieving a cancer cure. Inspired by the metabolic difference in endocytosis between GICs, differentiated glioma cells, and normal cells, a tailored lipoprotein-like nanostructure is developed to amplify their internalization into GICs through receptor-stimulated macropinocytosis.

CsCO-promoted defluorination and functionalization of α-CF carbonyl compounds in the presence of -, -, and/or -nucleophiles.

A simple, efficient, and mild method for defluorination and functionalization of 3,3,3-trifluoro carbonyl compounds has been developed. In the present method, CsCO can easily convert α-trifluoromethyl esters, amides, and ketones into β,β--, - and/or -substituted α,β-unsaturated carbonyl compounds in the presence of -, -, and -nucleophiles with moderate to excellent yields, and furthermore, this transformation with α-trifluoromethyl ester and a series of 2-aminophenols can result in benzooxazoles in good yields.

Choline Derivate-Modified Doxorubicin Loaded Micelle for Glioma Therapy.

Ligand-mediated polymeric micelles have enormous potential for improving the efficacy of glioma therapy. Linear-dendritic drug-polymer conjugates composed of doxorubicin (DOX) and polyethylene glycol (PEG) were synthesized with or without modification of choline derivate (CD). The resulting MeO-PEG-DOX8 and CD-PEG-DOX8 could self-assemble into polymeric micelles with a nanosized diameter around 30 nm and a high drug loading content up to 40.