Discovery of orally bioavailable SARS-CoV-2 papain-like protease inhibitor as a potential treatment for COVID-19 by Yongzhi Lu, Qi Yang, Ting Ran, Guihua Zhang, Wenqi Li, Peiqi Zhou, Jielin Tang, Minxian Dai, Jinpeng Zhong, Hua Chen, Pan He, Anqi Zhou, Bao Xue, Jiayi Chen, Jiyun Zhang, Sidi Yang, Kunzhong Wu, Xinyu Wu, Miru Tang, Wei K. Zhang, Deyin Guo, Xinwen Chen, Hongming Chen, Jinsai Shang

“…Through the application of a structure-based drug design (SBDD) approach, we discover a series of novel potent non-covalent PLpro inhibitors with remarkable in vitro potency and in vivo PK properties. …”
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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

“…The docking scores and binding energies indicated that Compound I-1 emerged as the optimal scaffold for drug design, excluding α-amylase. Compound I-1 was synthesized based on the insights gained from molecular docking and simulations, which helped predict interactions and identify critical structural features. …”
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Evaluating the advancements in protein language models for encoding strategies in protein function prediction: a comprehensive review by Jia-Ying Chen, Jia-Ying Chen, Jia-Ying Chen, Jing-Fu Wang, Jing-Fu Wang, Jing-Fu Wang, Yue Hu, Yue Hu, Yue Hu, Xin-Hui Li, Xin-Hui Li, Xin-Hui Li, Yu-Rong Qian, Yu-Rong Qian, Yu-Rong Qian, Chao-Lin Song, Chao-Lin Song, Chao-Lin Song

“…Protein function prediction is crucial in several key areas such as bioinformatics and drug design. With the rapid progress of deep learning technology, applying protein language models has become a research focus. …”
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Predictors and long-term patterns of medication adherence to glaucoma treatment in Denmark—an observational registry study of 30 100 Danish patients with glaucoma by Miriam Kolko, Rikke Faergemann Hansen, Louise G Dal, Emma Sabelström, Magnus Brandel, Andreas Hoiberg Bentsen, Anne Cathrine Falch-Joergensen

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ZnO Nanoparticle-Assisted Synthesis of Thiazolo[3,2-α]Pyrimidine Analogs: Antibacterial and Antioxidant Activity, In Silico Molecular Docking, and ADMET Prediction Study by Demis Zelelew, Milkyas Endale, Yadessa Melaku, Taye B. Demissie, Japheth O. Ombito, Rajalakshmanan Eswaramoorthy

“…The present study revealed that the synthesized compounds appear to be lead compounds for rational drug design.…”
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Economic impact of potentially inappropriate prescribing and related adverse events in older people: a cost-utility analysis using Markov models by Kathleen Bennett, Frank Moriarty, Tom Fahey, Caitriona Cahir

“…Objectives To determine the economic impact of three drugs commonly involved in potentially inappropriate prescribing (PIP) in adults aged ≥65 years, including their adverse effects (AEs): long-term use of non-steroidal anti-inflammatory drugs (NSAIDs), benzodiazepines and proton pump inhibitors (PPIs) at maximal dose; to assess cost-effectiveness of potential interventions to reduce PIP of each drug.Design Cost-utility analysis. We developed Markov models incorporating the AEs of each PIP, populated with published estimates of probabilities, health system costs (in 2014 euro) and utilities.Participants A hypothetical cohort of 65 year olds analysed over 35 1-year cycles with discounting at 5% per year.Outcome measures Incremental cost, quality-adjusted life years (QALYs) and incremental cost-effectiveness ratios with 95% credible intervals (CIs, generated in probabilistic sensitivity analysis) between each PIP and an appropriate alternative strategy. …”
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Phytocompounds from Indonesia Medicinal Herbs as Potential Apelin Receptor Agonist for Heart Failure Therapy: An In-silico Approach by Muhamad Rizqy Fadhillah, Wawaimuli Arozal, Muhammad Habiburrahman, Somasundaram Arumugam, Heri Wibowo, Suci Widya Primadhani, Aryo Tedjo, Surya Dwira, Nurul Gusti Khatimah

“…This study investigates bioactive phytochemicals from ten Indonesian medicinal herbs using computer-aided drug design (CADD) to predict ligand-receptor interactions via molecular docking and bioactivity prediction through machine learning. …”
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Eight weeks of aerobic exercise, but not four, improves insulin sensitivity and cardiovascular performance in young women by Maha Sellami, Shamma Almuraikhy, Khaled Naja, Najeha Anwardeen, Hadaia Saleh Al-Amri, Mohammad Shoaib Prince, Amina Ali Aden, Alexander Doemling, Mohamed A. Elrayess

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Machine learning and genetic algorithm-guided directed evolution for the development of antimicrobial peptides by Heqian Zhang, Yihan Wang, Yanran Zhu, Pengtao Huang, Qiandi Gao, Xiaojie Li, Zhaoying Chen, Yu Liu, Jiakun Jiang, Yuan Gao, Jiaquan Huang, Zhiwei Qin

“…Conclusions: The findings of this study pave the way for the rational drug design of activity-enhanced peptide antibiotics.…”
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Isolation and characterization of CNC from waste maize cob available in Bangladesh as a potential candidate for the fabrication of multifunctional bio-nanocomposites: A new approac... by Shamim Dewan, Md. Mahmudur Rahman, Md. Ismail Hossain, Bijoy Chandra Ghos, M Mohinur Rahman Rabby, Md. Abdul Gafur, Md. Al-Amin, Md. Ashraful Alam

“…., antibacterial, antifungal, anticarcinogenic activity) in wastewater treatment, drug design, food packaging, etc. CNC usually extracted from primary plant (such as jute, hemp, flax, cotton, etc.) which has other significant uses (for example preparation of yarn, rope, tissue paper, etc.). …”
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Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analy... by Sunday Amos Onikanni, Tran Nhat-Phong Dao, Adewale Oluwaseun Fadaka, Halliru Zailani, Oluwafemi Shittu Bakare, Omolola Esther Amos, Ashwil Klein, Valens Munyembaraga, Morenike Grace Ajayi, Adebola Iyabode Akinjokun, Babatunji Emmanuel Oyinloye, Leandro Miranda-Alves

“…Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. …”
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Chemical Synthesis, Efficacy, and Safety of Antimalarial Hybrid Drug Comprising of Sarcosine and Aniline Pharmacophores as Scaffolds by Jean Baptiste Niyibizi, Peter G. Kirira, Francis T. Kimani, Fiona Oyatsi, Joseph K. Ng’ang’a

“…Covalent bitherapy is a rational and logical way of drug design which entails joining a couple of molecules with individual intrinsic action into a unique agent, hence packaging dual activity into one hybrid. …”
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3D-QSAR, design, molecular docking and dynamics simulation studies of novel 6-hydroxybenzothiazole-2-carboxamides as potentially potent and selective monoamine oxidase B inhibitors by Dong Xie, Dong Xie, Yongzheng Tian, Li Cao, Penghang Guo, Penghang Guo, Zhibiao Cai, Jie Zhou

“…These findings provide important theoretical basis and practical guidance for future drug design and experimental validation.…”
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On Topological Indices of Fractal and Cayley Tree Type Dendrimers by Muhammad Imran, Abdul Qudair Baig, Waqas Khalid

“…These descriptors are studied and used in mathematical chemistry, medicines, and drugs designs and in other areas of applied sciences. …”
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Gliptins and Cardiovascular Outcomes: A Comparative and Critical Analysis after TECOS by Samit Ghosal, Binayak Sinha

“…This led to all the modern group of drugs designing cardiovascular safety trials (gliptins, GLP-1 agonists, and SGLT-2 inhibitors) to meet USFDA regulatory requirements. …”
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hpvPDB: An Online Proteome Reserve for Human Papillomavirus by Satish Kumar, Lingaraja Jena, Sangeeta Daf, Kanchan Mohod, Peyush Goyal, Ashok K. Varma

“…Genomic, proteomic, structural, and disease-related information on HPV is available on the web; yet, with trivial annotations and more so, it is not well customized for data analysis, host-pathogen interaction, strain-disease association, drug designing, and sequence analysis, etc. We attempted to design an online reserve with comprehensive information on HPV for the end users desiring the same. …”
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Elucidating Molecular Interactions of Natural Inhibitors with HPV-16 E6 Oncoprotein through Docking Analysis by Satish Kumar, Lingaraja Jena, Sneha Galande, Sangeeta Daf, Kanchan Mohod, Ashok K. Varma

“…A robust homology model of HPV-16 E6 was built to anticipate the interaction mechanism of E6 oncoprotein with natural inhibitory molecules using a structure-based drug designing approach. Docking analysis showed the interaction of these natural compounds with the p53-binding site of E6 protein residues 113-122 (CQKPLCPEEK) and helped the restoration of p53 functioning. …”
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Synthesis of Anti-Inflammatory Drugs’ Chalcone Derivatives and a Study of Their Conformational Properties Through a Combination of Nuclear Magnetic Resonance Spectroscopy and Molec... by Nikitas Georgiou, Andromachi Tzani, Kyriaki Vavougyiou, Christos Papadopoulos, Nikolaos Eleftheriadis, Primož Šket, Demeter Tzeli, Tuomas Niemi-Aro, Anastasia Detsi, Thomas Mavromoustakos

“…Conclusions: The in silico methods suggest that chalcones could be promising lead compounds for drug designs targeting the LOX enzyme.…”
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Docking to Explicate Interface between Plant-Originated Inhibitors and E6 Oncogenic Protein of Highly Threatening Human Papillomavirus 18 by Satish Kumar, Lingaraja Jena, Maheswata Sahoo, Mrunmayi Kakde, Sangeeta Daf, Ashok K. Varma

“…E6, a high throughput protein model of HPV18, was predicted to anticipate the interaction mechanism of E6 oncoprotein with these natural inhibitors using structure-based drug designing approach. Docking analysis showed the interaction of these natural inhibitors with p53 binding site of E6 protein residues 108-117 (CQKPLNPAEK) and help reinstatement of normal p53 functioning. …”
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