Article
Chemistry, Medicinal
Rafaqat Hussain, Shoaib Khan, Hayat Ullah, Farhan Ali, Yousaf Khan, Asma Sardar, Rashid Iqbal, Farid S. Ataya, Nasser M. El-Sabbagh, Gaber El-Saber Batiha
Summary: A series of benzimidazole-based Schiff base derivatives were synthesized and evaluated for their inhibitory capabilities against acetylcholinesterase and butyrylcholinesterase. Some of the compounds showed potent inhibition and the structure-activity relationship was validated through molecular docking studies.
Review
Chemistry, Medicinal
M. Abirami, Banoth Karan Kumar, Faheem, Sanchita Dey, Samridhi Johri, Rosa M. Reguera, Rafael Balana-Fouce, Kondapalli Venkata Gowri Chandra Sekhar, Murugesan Sankaranarayanan
Summary: Leishmaniasis is a neglected tropical disease that affects the poorest people and is caused by various leishmanial parasites. The limited availability of standard drugs for this disease, along with their drawbacks, such as resistance and high cost, makes it challenging to treat the poor. Research on novel chemical entities has focused on enzymes involved in the purine salvage pathway and DNA topoisomerases, which play vital roles in the survival of the parasite. This review explores the inhibitory targets of heterocyclic scaffolds against leishmaniasis, particularly in terms of their IC50 or EC50 values and molecular docking analysis.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Minhal Yildiz, Murat Bingul, Yunus Zorlu, Mehmet F. Saglam, Mehmet Boga, Mutesir Temel, Mehmet Serdar Koca, Hakan Kandemir, Ibrahim F. Sengul
Summary: A range of novel indole based thiosemicarbazone derivatives were synthesized and studied for their potential as cholinesterase inhibitors and antioxidants. Compounds 18 and 19 showed the best inhibitory activity against butyrylcholinesterase and exhibited moderate antioxidant potential. Molecular docking studies suggested that compound 19 could compete with galantamine as a cholinesterase inhibitor.
BIOORGANIC CHEMISTRY
(2022)
Article
Multidisciplinary Sciences
Alba Ledesma-Fernandez, Susana Velasco-Lozano, Javier Santiago-Arcos, Fernando Lopez-Gallego, Aitziber L. L. Cortajarena
Summary: In this study, a strategy for organizing multienzymatic systems using a protein scaffold based on TRAP domains is presented, showing improved catalytic output. The scaffold allows for enzymes to be arranged in close proximity, triggering substrate channeling effect and efficient cofactor reuse. The TRAP-scaffolding system demonstrates increased specific productivity in the biosynthesis of amino acids and amines, and immobilization of the scaffold on solid supports creates reusable multi-functional biocatalysts. This research highlights the potential of TRAP-scaffolding systems in increasing the efficiency of cell-free biosynthetic pathways.
NATURE COMMUNICATIONS
(2023)
Article
Biochemistry & Molecular Biology
Madhulata Kumari, Mohd Waseem, Naidu Subbarao
Summary: In this study, a ligand-based scaffold model was generated to identify multi-targeting inhibitors as potential antitubercular agents. Through molecular docking and molecular dynamics simulations, compound HPT was identified as a potent anti-mycobacterial inhibitor with good binding affinity to multiple mur enzymes of Mtb. This computational study provides a lead scaffold based on 5'-O-(5-Amino-5-deoxy-beta-D-ribofuranosyl)uridine for the development of more effective pharmaceutical molecules targeting multiple mur enzymes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Materials Science, Biomaterials
Ketav Kulkarni, Jenisi Kelderman, Harold Coleman, Marie-Isabel Aguilar, Helena Parkington, Mark Del Borgo
Summary: Researchers have successfully synthesized a novel beta-amino acid to allow for the self-assembly of a trifunctional beta-tripeptide, which acts as a bioactive neuronal scaffold, showing promise for studies involving neuronal cell growth and development.
JOURNAL OF MATERIALS CHEMISTRY B
(2021)
Article
Engineering, Environmental
Qiuhao Lu, Yi Liu, Sha Tao, Xun Cao, Hui Li, Xin Wang, Jiao Feng, Pingkai Ouyang, Kequan Chen
Summary: The study demonstrates the creation of a biocomposite that significantly improves cell membrane permeability without damaging the membrane structure, enhancing catalytic activity. The biocomposite shows promise in improving membrane permeability for whole-cell catalysis, benefiting a range of microbial cells.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Manish Dwivedi, Sandra Jose, Megha Gupta, Sreevidya S. Devi, Ritu Raj, Dinesh Kumar
Summary: This study used in-silico methods to identify potential inhibitors for the Mycobacterial copper transport protein (Mctb) in order to modulate its function. Four chemical compounds were found to have stable interactions and favorable binding energies with the target protein, making them potential candidates for reducing the growth of M. tuberculosis and providing a novel therapeutic approach for Tuberculosis.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Computer Science, Information Systems
Zhihao Liu, Yuanyuan Shang, Timing Li, Guanlin Chen, Yu Wang, Qinghua Hu, Pengfei Zhu
Summary: Multi-drone multi-target tracking aims to detect and track targets across multiple drones and associate their identities, overcoming the limitations of single-drone object tracking. In this study, we introduce a novel occlusion-aware multi-drone multi-target tracking dataset called MDMT. It consists of 88 video sequences with 39,678 frames and includes 11,454 different IDs of persons, bicycles, and cars. We also propose a Multi-matching Identity Authentication network (MIA-Net) that effectively addresses the challenges of identity association and target occlusion in multi-drone multi-target tracking.
IEEE TRANSACTIONS ON MULTIMEDIA
(2023)
Article
Biochemistry & Molecular Biology
Martin Pacesa, Chun-Han Lin, Antoine Clery, Aakash Saha, Pablo R. Arantes, Katja Bargsten, Matthew J. Irby, Frederic H. -T. Allain, Giulia Palermo, Peter Cameron, Paul D. Donohoue, Martin Jinek
Summary: The crystallographic structures of Cas9 bound to off-target substrates reveal that noncanonical base-pairing interactions within the guide:off-target heteroduplex enable off-target binding. Single-nucleotide deletions in off-target substrates are accommodated by base skipping or multiple noncanonical base pairs. PAM-distal mismatches result in duplex unpairing and induce a conformational change in the Cas9 REC lobe. These insights contribute to the improved rational design of guide RNAs and off-target prediction algorithms.
Article
Biochemistry & Molecular Biology
Muhammad Shahab, A. Khuzaim Alzahrani, Xiuyuan Duan, Muneeba Aslam, Abida, Mohd. Imran, Mehnaz Kamal, Md. Tauquir Alam, Guojun Zheng
Summary: This study developed an epitope-based vaccine for lumpy skin disease (LSD), using immunoinformatics techniques. The vaccine showed stability, high expression, immunogenic qualities, and solubility, making it a promising candidate against LSDV and potentially other viruses.
Article
Biochemistry & Molecular Biology
Pavana Suresh, W. Todd Miller, Erwin London
Summary: The composition of outer leaflet phospholipids in the plasma membrane affects the activity of the insulin receptor (IR), with lipids capable of forming liquid ordered (Lo) domains particularly important for high IR activity. Increasing the acyl chain length of lipids substantially increases IR activity by promoting wider bilayers and the formation of ordered domains. These results suggest that both the ability to form Lo domains and wide bilayer width contribute to increased IR activity.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2021)
Article
Biochemistry & Molecular Biology
Kaiyang Liu, Xi Chen, Yue Ren, Chaoqun Liu, Tianyi Lv, Ya'nan Liu, Yanling Zhang
Summary: Polypharmacology has emerged as a new paradigm in drug discovery, playing a crucial role in addressing polygenic diseases. This paper introduces multi-target-based polypharmacology prediction (mTPP), an approach that employs virtual screening and machine learning to explore the relationship between the action of multiple targets and the overall efficacy of drugs. Through the mTPP model, potential hepatoprotective components and candidates with potential effects against drug-induced liver injury (DILI) are identified. The model demonstrates accuracy in predicting the viabilities of APAP-induced injury cells, indicating its potential for aiding the development of polypharmacology and the discovery of multi-target drugs.
CHEMICO-BIOLOGICAL INTERACTIONS
(2022)
Review
Biotechnology & Applied Microbiology
Zongtai Liu, Jiabo Zhu, Zhuohan Li, Hanyan Liu, Changfeng Fu
Summary: Bones are crucial for motor function and organ support, but bone diseases can be burdensome. Repairing critical-sized bone defects is challenging, and current methods rely on metal implants or bone grafts with limitations such as removal surgeries, limited donor availability, and immune rejection. Tissue engineering and understanding of bone regeneration have led to a focus on promoting endogenous bone self-regeneration using biomaterials. Macrophages play an essential role in bone regeneration, and this review discusses design strategies and therapeutic interventions for biomaterials to regulate macrophage function in all stages of bone regeneration.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2023)
Review
Neurosciences
Jazmin Alarcon-Esposito, Michael Mallea, Julio Rodriguez-Lavado
Summary: Alzheimer's disease is a common cause of cognitive decline in elderly individuals, with complex and multifactorial etiology. The traditional one drug-one target paradigm is not effective for AD and other complex disorders, highlighting the potential of the multitarget approach in treatment.
CURRENT NEUROPHARMACOLOGY
(2021)