ArticleJournal of computer-aided molecular design2023
MM/GBSA prediction of relative binding affinities of carbonic anhydrase inhibitors: effect of atomic charges and comparison with Autodock4
Article in Journal of computer-aided molecular design, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
- Are QM/MM models systematically improvable? A case study on carbonic anhydrase binding affinities.Journal of computer-aided molecular design · 2026Article
- Evaluating molecular docking for binding affinity predictions: a systematic analysis of key parameters and the utility of AlphaFold2 structures for the Schrödinger dataset.Journal of computer-aided molecular design · 2026Article
- Targeting p53-MDM2 pathway with novel triazole-oxazole hybrids: a fragment-based drug discovery approach for next-generation cancer therapies.Molecular diversity · 2026Article
- Carbonic anhydrase under the computational lens: a review of advances, challenges, and future directions.Journal of molecular modeling · 2026Review
- Exploring the antibacterial mechanism and application of lavender essential oil based on network pharmacology and molecular docking.Scientific reports · 2026Article
- Designing Novel Aspartic Protease (NAP) Using Ancestral Sequence Reconstruction (ASR) for Cheesemaking.Molecular biotechnology · 2026Article
- Substituent Effects Control the Biological Activity of Mn(II) Imidazo[1,2-a]pyridine Complexes.Molecules (Basel, Switzerland) · 2026Article
- Computational and Molecular Dynamics Insights into the Antithrombotic Mechanism of Triterpenes Derived fromMolecules (Basel, Switzerland) · 2026Article
- Multifaceted anticancer mechanisms of tribenzyltin carboxylates: DNA minor groove targeting and inhibition of key enzymes in DNA replication, nucleotide synthesis, and redox homeostasis.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Computational and experimental analysis of oleanolic acid as an allosteric activator of SIRT1.Turkish journal of chemistry · 2026Article
- Phytochemical Profile and α-Amylase Inhibitory Activity of Pomegranate Peel Extract: An In Silico and In Vitro Investigation.Food science & nutrition · 2025Article
- Identification of potential natural BCL-2 inhibitors for leukemia through an integrated virtual screening approach.BMC pharmacology & toxicology · 2025Article
- Computational discovery of AKT serine/threonine kinase 1 inhibitors through shape screening for rheumatoid arthritis intervention.Molecular diversity · 2025Article
- Potential Benefits of In Silico Methods: A Promising Alternative in Natural Compound's Drug Discovery and Repurposing for HBV Therapy.Pharmaceuticals (Basel, Switzerland) · 2025Review
- 3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors.International journal of molecular sciences · 2024Article
- Identification and Validation of Compounds TargetingACS infectious diseases · 2024Article
- In silico evaluation of a new compound incorporating 4(3H)-quinazolinone and sulfonamide as a potential inhibitor of a human carbonic anhydrase.BMC chemistry · 2024Article
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2 authors.
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Abstract
Carbonic anhydrase is an attractive drug target for the treatment of many diseases. This paper examines the ability of end-state MM/GBSA methods to rank inhibitors of carbonic anhydrase in terms of their binding affinities. The MM/GBSA binding energies were evaluated using different atomic charge schemes (Mulliken, ESP and NPA) at different levels of theories, including Hartree-Fock, B3LYP-D3(BJ), and M06-2X with the 6-31G(d,p) basis set. For a large test set of 32 diverse inhibitors, the use of B3LYP-D3(BJ) ESP atomic charges yielded the strongest correlation with experiment (R
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