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Molecular Diversity|July 4, 2026
Triazoles as enzyme inhibitors: synthetic advances, mechanism of action, molecular docking studies and structure-activity relationshipsSonia Zeba Hashmi
Molecular Diversity|July 6, 2026
Tetrapeptide inhibitors of BACE-1 revealed by combined data-driven screening and physics-based free-energy refinementTrung Hai Nguyen, Hang N T Nguyen, Minh Quan Pham, et al.
Molecular Diversity|August 26, 2023
Repurposing of approved antivirals against dengue virus serotypes: an in silico and in vitro mechanistic studyS H Rashmi, K Sai Disha, N Sudheesh, et al.
Molecular Diversity|July 14, 2026
Deep learning-driven discovery of anti-metastatic phytochemicals targeting MMP-1 in breast cancer via advanced contrastive learning and structural attentionV Shunmuga Priya, S Mariaamalraj, S Asha, et al.
Molecular Diversity|July 11, 2026
From inhibition to degradation: advances in highly selective targeting strategies for HPK1Longbin Yu, Rui Yan, Yashi Li, et al.
Molecular Diversity|March 18, 2026
Cu-catalyzed deaminative thiocyanation of anilines via nitrate reductionYong-Sheng Zhou, Yan Yang, Jing-Yao Zhou, et al.
Molecular Diversity|May 9, 2026
Structure-guided design and synthesis of Etoricoxib analogues for selective COX-2 inhibition: in vitro assessment and computational insights with prospective in vivo confirmationMohammed H Alqarni, Mohamed K Elgohary, Mahmoud Abdelrahman Alkabbani, et al.
Molecular Diversity|May 9, 2026
Molecularly diverse lonazolac-inspired pyrazole-cyanopyridin-2-one conjugates: design, synthesis, in vitro, in vivo and in silico studies as multi-target anti-inflammatory agentsMarwa A Aziz, Azizah M Malebari, Tarek S Ibrahim, et al.
Molecular Diversity|May 9, 2026
Differential response of HER2 - and HER2 + breast cancer cells to quinazoline and triazole derivatives: advancing receptor subtype-specific phytochemical targetingJitender Singh, Pramod K Avti, Krishan L Khanduja, et al.
Molecular Diversity|August 12, 2026
Free energy perturbation and machine learning-assisted identification of potential MAP3K8 hit molecules: a comprehensive structure- and ligand-based studiesMd Ataul Islam, Aaherasha Iqbal, Mohammad Ajmal Ali, et al.
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