AI-assisted models to predict chemotherapy drugs modified with C₆₀ fullerene derivatives

• Jonathan-Siu-Loong Robles-Hernández,
• Dora Iliana Medina,
• Katerin Aguirre-Hurtado,
• Marlene Bosquez,
• Roberto Salcedo and
• Alan Miralrio

Beilstein J. Nanotechnol. 2024, 15, 1170–1188, doi:10.3762/bjnano.15.95

• –COOH) were investigated with the protein CXCR7 as the molecular docking target. The research involved over 30 drugs and employed Pearson’s hard–soft acid–base theory and common QSAR/QSPR descriptors to build predictive models for the docking scores. Energetic descriptors were computed using quantum

• initially set at 1.5 Å of minimal distance from the fullerene. Once the global optimization was done, the same steps as for the isolated drugs were carried out for the molecular docking. The datasets were modified to take into account the effect of the fullerenes. Also, the validation set was reduced

• because of the large size of the complexes. The atypical chemokine receptor 3, also known as CXCR7 or G-protein-coupled receptor 159 (GPR159) [16][18][43], was selected as the target protein for molecular docking. The iterative assembly refinement server (I-Tasser) was used to produce an initial structure

New trends in nanobiotechnology

• Pau-Loke Show,
• Kit Wayne Chew,
• Wee-Jun Ong,
• Sunita Varjani and
• Joon Ching Juan

Beilstein J. Nanotechnol. 2023, 14, 377–379, doi:10.3762/bjnano.14.32

• SARS-CoV-2 receptor binding domain by molecular docking” [6]. This research work showcases peptides that are capable to bind and neutralize the SARS-CoV-2 virus through molecular docking. The latest developments of the molecular docking of peptides by molecular dynamics were investigated to understand

Design and selection of peptides to block the SARS-CoV-2 receptor binding domain by molecular docking

• Kendra Ramirez-Acosta,
• Ivan A. Rosales-Fuerte,
• J. Eduardo Perez-Sanchez,
• Alfredo Nuñez-Rivera,
• Josue Juarez and
• Ruben D. Cadena-Nava

Beilstein J. Nanotechnol. 2022, 13, 699–711, doi:10.3762/bjnano.13.62

• peptides to neutralize the infective mechanism of SARS-CoV-2 through the RBD is an interesting strategy. The binding ability of 104 peptides (University of Nebraska Medical Center’s Antimicrobial Peptide Database) to the RBD was assessed using molecular docking. Based on the molecular docking results

• variants of SARS-CoV-2. This research work will be focused on the molecular docking of peptides by molecular dynamics, in addition to an analysis of the possible interaction of these peptides with physiological proteins. This methodology could be extended to design peptides that are active against other

• viruses. Keywords: angiotensin converting enzyme-2 (ACE2); antiviral peptides; hydrogen bonds; molecular docking; SARS-CoV-2 RBD; Introduction The current pandemic due to coronavirus disease-19 (COVID-19), caused by the novel virus SARS-CoV-2, has over 533 million of confirmed cases and over 6.3 million

Atomic-level characterization and cilostazol affinity of poly(lactic acid) nanoparticles conjugated with differentially charged hydrophilic molecules

• María Francisca Matus,
• Martín Ludueña,
• Cristian Vilos,
• Iván Palomo and
• Marcelo M. Mariscal

Beilstein J. Nanotechnol. 2018, 9, 1328–1338, doi:10.3762/bjnano.9.126

• the trajectories. Molecular docking Blind docking calculations were performed using AutoDock 4.2 [47] software. The 3D structure of the drug (Figure 6A), was sketched and preoptimized; partial charges were assigned and rotatable bonds were identified. All files for docking calculations were prepared

Preparation of alginate–chitosan–cyclodextrin micro- and nanoparticles loaded with anti-tuberculosis compounds

• Albert Ivancic,
• Fliur Macaev,
• Fatma Aksakal,
• Veaceslav Boldescu,
• Serghei Pogrebnoi and
• Gheorghe Duca

Beilstein J. Nanotechnol. 2016, 7, 1208–1218, doi:10.3762/bjnano.7.112

• stabilizing the InhA–isoconazole complex. To assess these interactions, frontier molecular orbital calculations were performed for the active site of InhA and isoconazole obtained from docking. Isoconazole was predicted to be an active inhibitor of InhA with the analysis of the molecular docking and electron

• density distribution. It has been detected that alginate–chitosan–cyclodextrin microparticulate systems loaded with INH and ISN are as effective as pure INH applied in higher dosages. Keywords: chitosan; β-cyclodextrin; density functional theory (DFT); isoconazole; isoniazid; molecular docking

• compound of 5–10 μg/mL and with pure INH at a concentration of 100 μg/mL in the treatment medium. We have suggested that the antimycobacterial activity of ISN is the result of its inhibitory action against the enzyme InhA. To confirm our suggestion, we carried out a molecular docking analysis of the