Article
Biochemistry & Molecular Biology
Wojciech Pietrus, Mariola Stypik, Marcin Zagozda, Martyna Banach, Lidia Gurba-Bryskiewicz, Wioleta Maruszak, Arkadiusz Leniak, Rafal Kurczab, Zbigniew Ochal, Krzysztof Dubiel, Maciej Wieczorek
Summary: Phosphoinositide 3-kinase d (PI3Kd) is a significant signaling molecule that controls immune cell functions and has potential therapeutic applications in inflammatory and autoimmune diseases. In this study, we designed and evaluated new fluorinated analogues of a selective PI3K inhibitor to improve its biological activity. We compared the accuracy of our computational workflow with the standard molecular docking approach and found that our approach with QM-derived atomic charges was better at predicting activity for halogenated derivatives.
Article
Biochemistry & Molecular Biology
Muthu Kumar Thirunavukkarasu, Ramanathan Karuppasamy
Summary: The study screened a candidate with high binding affinity in MEK protein from a library of 11,808 compounds, and suggested that Nebivolol may be an excellent candidate for MEK inhibition in NSCLC patients in the future.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Trupti S. Chitre, Purvaj V. Hirode, Deepak K. Lokwani, Aniket L. Bhatambrekar, Sayli G. Hajare, Shubhangi B. Thorat, D. Priya, Kunal B. Pradhan, Kalyani D. Asgaonkar, Shirish P. Jain
Summary: A significant three descriptor QSAR model was established to predict the Hec1/Nek2 inhibitory activity of 2-aminothiazoles derivatives, based on which new lead molecules were designed and further studied through ADMET and molecular docking. The study provides insights into the key interactions between the derivatives and Hec1/Nek2 protein, facilitating the development of potential anticancer molecules.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Halise Yalazan, Damla Koc, Fadime Aydin Kose, Seda Fandakli, Burak Tuzun, Muhammed Ismail Akgul, Nastaran Sadeghian, Parham Taslimi, Halit Kantekin
Summary: In this study, new Schiff base compounds derived from chalcone-derived amine compounds containing halogen groups and 4-hydroxybenzaldehyde were synthesized and characterized. The synthesized compounds showed inhibitory activity against Acetylcholinesterase and Butyrylcholinesterase enzymes, as well as potential anticancer activity against neuroblastoma cell lines. Molecular docking and ADME analysis were also conducted to further investigate the properties of the compounds.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Dermatology
Shun Miyazaki, Hajime Nakano, Maki Mizuno, Saeko Ozaki, Toshihiko Hoashi, Naoko Kanda, Hidehisa Saeki
Summary: This study reports the mutations in the ATP2C1 gene in four Japanese HHD patients, including two novel mutations. The clinical characteristics of the patients varied in disease severity and treatment response.
JOURNAL OF DERMATOLOGY
(2022)
Article
Medical Laboratory Technology
Mengya Zhang, Yanhong Lin, Xiao Zhang, Fenghua Lan, Jian Zeng
Summary: This study found that mutations c.683T > A and c.844C > T in the SMN1 gene can trigger spinal muscular atrophy (SMA) and activate the nonsense-mediated mRNA decay (NMD) pathway. Therefore, the role of NMD should be considered when studying the pathogenesis of these mutations.
CLINICA CHIMICA ACTA
(2022)
Article
Medicine, Research & Experimental
Federica Corrao, Maria Grazia Zizzo, Marco Tutone, Raffaella Melfi, Ignazio Fiduccia, Pietro Salvatore Carollo, Aldo Di Leonardo, Gaetano Caldara, Riccardo Perriera, Andrea Pace, Beatrice Belmonte, Selene Sammataro, Ivana Pibiri, Laura Lentini
Summary: This study investigated the acute toxicological effects of three Translational Readthrough Inducing Drugs (TRIDs) on mice and found that these drugs showed good tolerability without causing significant adverse effects in the mice.
BIOMEDICINE & PHARMACOTHERAPY
(2022)
Article
Biochemistry & Molecular Biology
Sevil Kalin, Ferah Comert Onder
Summary: This study aimed to identify potential inhibitor candidates against RSK1 through ligand pharmacophore mapping and structure-based virtual screening. Several compounds with potential inhibitory activity were found through molecular docking and molecular dynamics simulations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Riccardo Perriera, Emanuele Vitale, Ivana Pibiri, Pietro Salvatore Carollo, Davide Ricci, Federica Corrao, Ignazio Fiduccia, Raffaella Melfi, Maria Grazia Zizzo, Marco Tutone, Andrea Pace, Laura Lentini
Summary: Nonsense mutations cause genetic diseases, but translational readthrough-inducing drugs (TRIDs) offer a promising approach to correct these defects. The new TRIDs NV848, NV914, and NV930 have been shown to restore protein synthesis without affecting natural termination codons (NTCs).
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Genetics & Heredity
Sandra Luna, Leire Torices, Janire Mingo, Laura Amo, Isabel Rodriguez-Escudero, Pablo Ruiz-Ibarlucea, Asier Erramuzpe, Jesus M. Cortes, Maria I. Tejada, Maria Molina, Caroline E. Nunes-Xavier, Jose I. Lopez, Victor J. Cid, Rafael Pulido
Summary: The PTEN tumor suppressor gene is frequently mutated in tumors and in cancer predisposition patients or those with macrocephaly associated with autism. A study has analyzed PTEN nonsense mutations and set standards for the potential restoration of full-length PTEN proteins from mutated PTEN genes through translational readthrough. The findings indicate that prevalent pathogenic PTEN mutations can be functionally restored through readthrough-inducing compounds, offering potential for precision interventions in specific patient groups.
Article
Biochemistry & Molecular Biology
Farideh Sadeghkhani, Zahra Hajihassan, Sajjad Gharaghani
Summary: This study identified two potential TLR8 agonists with favorable pharmacological features, which could be used for future experimental studies. The compounds showed advantages over Motolimod, and their flexibility and energy levels were compared to provide insights for further research.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biology
Shriram D. Ranade, Shankar G. Alegaon, U. Venkatasubramanian, A. Soundarya Priya, Rohini S. Kavalapure, Jagdish Chand, Sunil S. Jalalpure, D. Vinod
Summary: This study aimed to design, synthesize, and evaluate 4-aminoquinoline hybrid compounds as potential Eg5 inhibitors. Compounds 6c, 6d, 6g, and 6h showed sensitivity to Eg5 inhibition based on data from Malachite green and steady state ATPase assays. Compound 4 and 6c exhibited promising inhibitory activity, with IC50 values of 2.32 ± 0.23 μM and 1.97 ± 0.23 μM, respectively. Molecular docking, MM/GBSA calculations, and molecular dynamic simulations were performed to evaluate the interactions between ligands and the binding site of the kinesin spindle protein, indicating that these 4-aminoquinoline Schiff's base hybrids may be potential candidates for Eg5 inhibitors. Further in-vivo research is needed.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Sofia D'Souza, S. Balaji, K. Prema
Summary: This study successfully developed new 3CL protease inhibitors using 2D and 3D QSAR models, and validated their inhibitory effects on SARS-CoV through molecular docking and molecular dynamics simulations. The newly designed compounds showed higher interaction energies with active site residues and improved pharmacokinetic properties.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Banoth Karan Kumar, Faheem, Kondapalli Venkata Gowri Chandra Sekhar, Rupal Ojha, Vijay Kumar Prajapati, Aravinda Pai, Sankaranarayanan Murugesan
Summary: This study identified potential ligands that may act as inhibitors of SARS-CoV-2 M-pro through computational screening. The molecules SN00293542 and SN00382835 showed the highest docking scores and demonstrated stability through molecular dynamics studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Oncology
Babatomiwa Kikiowo, Adewale J. Ogunleye, Opeyemi Iwaloye, Taiwo T. Ijatuyi, Niyi S. Adelakun, Wasiu O. Alashe
Summary: This study evaluated the inhibitory effect of Cannabis saliva phytoconstituents on ER-alpha, finding that these compounds may have better inhibitory activity than tamoxifen, making them promising candidates for the treatment of BC. Further research, such as in vivo and/or in vitro assays, is recommended to verify the potential of these compounds.
RECENT PATENTS ON ANTI-CANCER DRUG DISCOVERY
(2021)
Article
Chemistry, Medicinal
Giulia Culletta, Mario Allegra, Anna Maria Almerico, Ignazio Restivo, Marco Tutone
Summary: Telomerase plays an important role in tumor progression and is a potential target for developing cancer therapeutics. In this study, a structure-based approach was used to design potential inhibitors of telomerase. Compound 2C showed promising activity against the K-562 cell line and demonstrated better selectivity compared to a known inhibitor. Further optimization of the structure of compound 2C is warranted to obtain more active telomerase inhibitors.
Review
Biochemistry & Molecular Biology
Giulia Culletta, Marco Tutone, Maria Zappala, Anna Maria Almerico
Summary: This paper summarizes the latest research progress on the sulfonamide (-SO2NH-) group, with a particular focus on new mechanisms of action discovered through computational approaches. By collecting relevant literature and analyzing it, it is found that sulfonamides can interact with protein environments and form hydrogen bonds, making them a potential molecular tool for improving existing drugs or developing new ones to combat emerging diseases.
CURRENT MEDICINAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Carla Rizzo, Sara Amata, Ivana Pibiri, Andrea Pace, Silvestre Buscemi, Antonio Palumbo Piccionello
Summary: The incorporation of fluorine atoms or heterocyclic moieties into drug structures is a common pattern in medicinal chemistry. The combination of these two features is consistently observed in newly synthesized molecular entities with diverse biological activities, as evidenced by the increasing number of Fluorinated heterocyclic compounds approved by the FDA as drugs. This review highlights the biological activity and synthetic aspects of 33 recently FDA-approved fluorinated heterocyclic drugs from 2016 to 2022.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Pietro Salvatore Carollo, Marco Tutone, Giulia Culletta, Ignazio Fiduccia, Federica Corrao, Ivana Pibiri, Aldo Di Leonardo, Maria Grazia Zizzo, Raffaella Melfi, Andrea Pace, Anna Maria Almerico, Laura Lentini
Summary: Cystic Fibrosis (CF) is a genetic disease caused by mutations in the CFTR gene, leading to the synthesis of truncated CFTR protein. Ribosome readthrough, which bypasses premature termination codons (PTCs), can generate full-length protein. In this study, we investigated the potential mechanism of action of our synthesized TRIDs (NV848, NV914, and NV930) using in silico analysis and in vitro studies, and found a likely inhibition of FTSJ1, a specific 2'O-methyltransferase for tryptophan tRNA.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Giulia Culletta, Marco Tutone, Roberta Ettari, Ugo Perricone, Carla Di Chio, Anna Maria Almerico, Maria Zappala
Summary: Inhibition of immunoproteasome is a promising strategy for treating hematological malignancies, autoimmune diseases, and inflammatory diseases. Designing non-covalent inhibitors could overcome the toxicity issues of known covalent inhibitors. In this study, 34 compounds were evaluated, and 7 compounds showed inhibitory activity against immunoproteasome.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Francesco Armetta, Rosina Celeste Ponterio, Ivana Pibiri, Maria Luisa Saladino
Summary: This paper reports on the investigation of metal finds from the wreck of a Punic ship, using techniques such as portable X-ray fluorescence and Raman spectroscopy to identify their composition. The degradation of these finds in the underwater environment was also explained through the analysis of micro-samples using X-ray diffractometry, polarised optical microscopy, and scanning electron microscopy.
Article
Chemistry, Multidisciplinary
Carla Rizzo, Ignazio Fiduccia, Silvestre Buscemi, Antonio Palumbo Piccionello, Andrea Pace, Ivana Pibiri
Summary: The synthesis and thermotropic behavior of certain di-alkyloxy-phenyl-1,2,4-triazolium trifluoromethanesulfonate salts with a seven-carbon atom perfluoroalkyl chain on the cation were investigated. The fluorinated salts exhibited typical liquid crystalline behavior, with a 1,2,4-triazole core and varying lengths of alkyl chains on the phenyl ring. The mesomorphic properties of these salts were studied using differential scanning calorimetry and polarized optical microscopy. The results showed the presence of a monotropic, columnar, liquid crystalline phase in the tested salts, with an increased temperature mesophase range and the presence of two enantiotropic mesophases observed with the increase in alkyl chain length on the phenyl ring.
APPLIED SCIENCES-BASEL
(2023)
Article
Biochemistry & Molecular Biology
Riccardo Perriera, Emanuele Vitale, Ivana Pibiri, Pietro Salvatore Carollo, Davide Ricci, Federica Corrao, Ignazio Fiduccia, Raffaella Melfi, Maria Grazia Zizzo, Marco Tutone, Andrea Pace, Laura Lentini
Summary: Nonsense mutations cause genetic diseases, but translational readthrough-inducing drugs (TRIDs) offer a promising approach to correct these defects. The new TRIDs NV848, NV914, and NV930 have been shown to restore protein synthesis without affecting natural termination codons (NTCs).
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Marina Massaro, Giuseppe Cina, Ana Borrego-Sanchez, C. Ignacio Sainz-Diaz, Cesar Viseras-Iborra, Rita Sanchez-Espejo, Raquel de Melo Barbosa, Federica Leone, Ivana Pibiri, Renato Noto, Serena Riela
Summary: Hydrogels are increasingly used in biomedical applications due to their interesting properties for targeted drug delivery systems. In this study, a hydrogel based on Laponite and cucurbit[6]uril was synthesized for the delivery of flufenamic acid. The hydrogel's properties in terms of viscosity, self-repair abilities, and release kinetics were investigated through various experiments and calculations.