Article
Biochemistry & Molecular Biology
Siyu Zhang, Yifan Wang, Yujie Sun, Guangjian Zhao, Juan Wang, Lu Liu, Fang Liu, Peng Wang, Jinbo Yang, Ximing Xu
Summary: This study identified Hinokiflavone as a potential MDM2 inhibitor that suppresses mdm2 mRNA synthesis, leading to increased p53 protein expression and activation of the p53 pathway, ultimately reducing the survival rate of colon cells through cell cycle arrest and apoptosis induction.
BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
Hanine Hadni, Menana Elhallaoui
Summary: In this study, drug design was carried out targeting the mutations in the p53 gene. New anticancer compounds were predicted using computer simulation methods, and the predictive ability and stability of the models were tested using various validation methods. Based on molecular docking and molecular dynamics simulation results, the designed compounds showed crucial interactions with the active sites of the p53 protein. The results suggest the potential of these compounds for the treatment of colon cancer.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
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
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
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
Nutrition & Dietetics
Kaushik Kumar Bharadwaj, Iqrar Ahmad, Siddhartha Pati, Arabinda Ghosh, Tanmay Sarkar, Bijuli Rabha, Harun Patel, Debabrat Baishya, Hisham Atan Edinur, Zulhisyam Abdul Kari, Muhammad Rajaei Ahmad Mohd Zain, Wan Ishak Wan Rosli
Summary: The utilization of marine resources, specifically the bioactive compounds from edible seaweed waste, for cancer drug development was explored in this study. Through in silico methodologies, a potential HDAC 2 inhibitor was identified and its binding to the protein was validated. Further research, both in vitro and in vivo, is encouraged based on the findings.
FRONTIERS IN NUTRITION
(2022)
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
Biochemistry & Molecular Biology
Basit Amin Shah, Shabir Ahmad Ganai, Aabid M. Koul, Suma Mohan, Asif Amin, Zubair Wani, Umer Majeed, Sundaraj Rajamanikandan, Faizah Farooq, Firdose Ahmad Malik, Naveed Nazir Shah, Raies A. Qadri
Summary: DEPTOR plays a critical role in promoting tumor growth by inhibiting mTORC1, and targeting the DEPTOR-mTOR interaction with small molecules may be an effective strategy for combating cancer. In this study, a top-down approach was used to identify three novel molecules that may disrupt DEPTOR-mTOR interaction effectively. Through molecular docking experiments and molecular dynamics simulations, three promising molecules were selected as potential candidates for anticancer therapy.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Oncology
Hassan Hussain Almasoudi, Mohammed Ageeli Hakami, Abdulfattah Y. Alhazmi, Mohammed Makkawi, Sultan Alasmari, Youssef Saeed Alghamdi, Mutaib M. Mashraqi
Summary: Cervical cancer is a major cause of illness and death among women worldwide. Drug resistance and side effects are significant challenges in its treatment. Therefore, repurposing existing drugs to target multiple sites in cervical cancer is an attractive approach. In this study, taxifolin, a flavonoid with antioxidant and anti-inflammatory properties, was identified as a potential multitargeted therapy for cervical cancer through extensive screening and computational analysis.
Article
Chemistry, Multidisciplinary
Kamal Tabti, Soukayna Baammi, Larbi ElMchichi, Abdelouahid Sbai, Hamid Maghat, Mohammed Bouachrine, Tahar Lakhlifi
Summary: This study successfully designed compounds inhibiting MDM2-p53 interaction using a novel QSAR model and predicted their pharmacological properties and permeability. Molecular docking and molecular dynamics simulation analysis revealed crucial residues involved in the interaction and the conformational stability of the complexes.
STRUCTURAL CHEMISTRY
(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
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
Lucas Soares Frota, Matheus Nunes da Rocha, Lucas Lima Bezerra, Aluisio Marques da Fonseca, Emmanuel Silva Marinho, Selene Maia de Morais
Summary: Pancreatic cancer is a difficult-to-treat aggressive disease, and the search for bioactive molecules to combat it is urgent. This study suggests that amentoflavone may serve as a potential inhibitor for treating pancreatic cancer.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)