Molecular diversity

01 10 October 2026

DOI 10.1007/s11030-026-11735-8

Correction: Addressing the selectivity challenge in matrix metalloproteinases: fragment-based design of MMP-9 inhibitors targeting the S1′ pocket

Open DOI

Ashish Kumar, Md Sameer, Arbaz Sujat Shaikh et al.

02 25 September 2026

DOI 10.1007/s11030-026-11730-z

Evaluation of toll-like receptor inhibition by novel thymoquinone analogues as potential remedy for diabetic nephropathy

Open DOI

Nashwa H. Zaher, Reham M. M. El-Hazek, Mohamed I. Mostafa

03 25 September 2026

DOI 10.1007/s11030-026-11710-3

In silico directed evolution of humanized peptide transporters via computational epistatic rescue

Open DOI

Alper Karagöl, Taner Karagöl

04 23 September 2026

DOI 10.1007/s11030-026-11733-w

Discovery of potent and selective MAO-B inhibitors from a morpholine-substituted chalcone library for neurodegenerative disorders

Open DOI

Asmar Taghiyeva, Jaeyeop Lim, Abanish Biswas et al.

A series of targeted chalcones (TCs) was designed and synthesised using a microwave-assisted synthetic method to introduce diverse substituents at different positions on the phenyl ring. The structures of all nineteen TC analogues were c...

Read abstract

05 23 September 2026

DOI 10.1007/s11030-026-11724-x

Discovery of a new SARS-CoV-2 Mpro inhibitor from a natural product and natural product-like compound database using in silico and in vitro studies

Open DOI

Sudesna Das, Uttam Pal, Yasmin Begum et al.

This current study employs structure-guided virtual screening to identify potential inhibitors from 69,075 natural product or natural product-like compounds in the InterBioscreen (IBS) database against the SARS-CoV-2 Main protease (Mpro)...

Read abstract

06 23 September 2026

DOI 10.1007/s11030-026-11729-6

Exploring the molecular mechanism of benzo[a]pyrene affecting prostate cancer based on network toxicology and external validation

Open DOI

Siqi Zhu, Zhuang Li, Kehua Jiang et al.

Benzo[a]pyrene (BaP) is a polycyclic fragrant hydrocarbon contaminant commonly establish throughout the surroundings. The International Agency for Research on Cancer has classified it as a Group 1 carcinogen; however, its exact contribut...

Read abstract

07 19 September 2026

DOI 10.1007/s11030-026-11713-0

Structure-based drug repurposing and in vitro evaluation of VAV2-associated candidates for suppression of macrophage foam-cell formation in atherosclerosis

Open DOI

Prerna Bansal, Kamna Srivastava

08 12 September 2026

DOI 10.1007/s11030-026-11719-8

HD-SKRG: a hierarchical dual-view and structure-knowledge relation graph enhancement network for few-shot molecular property prediction

Open DOI

Luyi Jia, Mingyang Wang, Zeming Wang et al.

Few-shot molecular property prediction aims to adapt to new property tasks using only a few labeled molecules. However, existing methods are still limited by insufficient molecular representations and biased intra-task relation construct...

Read abstract

09 12 September 2026

DOI 10.1007/s11030-026-11728-7

Artificial intelligence-guided discovery of fungal ergosterol derivatives as selective LXRβ agonists targeting the cholesterol dependency of glioblastoma

Open DOI

Qi Li, Chunxue Zhang, Tiantian Hu et al.

Glioblastoma (GBM) is the most lethal primary brain malignancy, for which no new systemic therapy has achieved regulatory approval in over past decade. A molecular vulnerability of GBM is its comprehensive co-dependency on exogenous chol...

Read abstract

10 12 September 2026

DOI 10.1007/s11030-026-11731-y

Lipase ITB 2.1: a structure- and function-validated model for anti-obesity drug screening

Open DOI

Ilma Fauziah Ma’RUf, Teni Ernawati, Faris Hermawan et al.

Lipases are key enzymes in lipid metabolism and represent important therapeutic targets for obesity and metabolic disorders. This study integrates sequence analysis, structural modelling, molecular docking, molecular dynamics simulations...

Read abstract