Molecular Basis of Inhibitory Activities of Berberine against Pathogenic Enzymes in Alzheimer's Disease by Hong-Fang Ji, Liang Shen

“…These results have important implications for the berberine-based anti-AD drug design.…”
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Bioinorganic Nanoparticles for the Remediation of Environmental Pollution: Critical Appraisal and Potential Avenues by Md. Mominur Rahman, Limon Ahmed, Fazilatunnesa Anika, Anha Akter Riya, Sumaiya Khatun Kali, Abdur Rauf, Rohit Sharma

“…Modern research advances focus more on polymer-based nanoparticles, which are frequently used in drug design, drug delivery systems, environmental remediation, power storage, transformations, and other fields. …”
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M-Polynomials and Degree-Based Topological Indices of Triangular, Hourglass, and Jagged-Rectangle Benzenoid Systems by Young Chel Kwun, Ashaq Ali, Waqas Nazeer, Maqbool Ahmad Chaudhary, Shin Min Kang

“…Our results play a vital role in pharmacy, drug design, and many other applied areas.…”
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Dopamine Agonists and Pathologic Behaviors by Brendan J. Kelley, Andrew P. Duker, Peter Chiu

“…These observations suggest the D3 receptor as a therapeutic target for obsessive-compulsive disorder and substance abuse, and improved understanding of D3 receptor function may aid drug design of future atypical antipsychotics.…”
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Advances in Corticosteroid Therapy for Ocular Inflammation: Loteprednol Etabonate by Timothy L. Comstock, Heleen H. DeCory

“…Topical corticosteroids are effective in reducing anterior segment inflammation but are associated with adverse drug reactions (ADRs) including elevation of intraocular pressure (IOP) and cataract formation. Retrometabolic drug design has advanced the development of new corticosteroids with improved therapeutic indices. …”
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A New Graph-Based Molecular Descriptor Using the Canonical Representation of the Molecule by Hamza Hentabli, Faisal Saeed, Ammar Abdo, Naomie Salim

“…Molecular similarity is a pervasive concept in drug design. The basic idea underlying molecular similarity is the similar property principle, which states that structurally similar molecules will exhibit similar physicochemical and biological properties. …”
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Protein-Protein Interactions Inferred from Domain-Domain Interactions in Genogroup II Genotype 4 Norovirus Sequences by Chuan-Ching Huang, Chuan Yi Tang

“…The infection relationship between hosts and NoVs should be used in clinical applications and drug design.…”
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The known unknowns of the Hsp90 chaperone by Laura-Marie Silbermann, Benjamin Vermeer, Sonja Schmid, Katarzyna Tych

“…After decades of research, several ‘known unknowns’ about the molecular function of Hsp90 remain unanswered, hampering rational drug design for the treatment of cancers, neurodegenerative, and other diseases. …”
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When Ribonucleases Come into Play in Pathogens: A Survey of Gram-Positive Bacteria by Brian C. Jester, Pascale Romby, Efthimia Lioliou

“…The role of ribonucleases in emergence of antibiotic resistance and new concepts in drug design will additionally be discussed.…”
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On physical analysis of topological indices and entropy measures for porphyrazine structure using logarithmic regression model by Asma Khalid, Shoaib Iqbal, Muhammad Kamran Siddiqui, Tariq Javed Zia, Brima Gegbe

“…Abstract The porphyrazine structure, known for its high chemical and thermal stability, has become a significant focus in materials science, chemical reactivity, functionalization, and drug design. By utilizing the new Zagreb-type indices to analyze the chemical structure of porphyrazine, we can gather more information about their bonding and connecting patterns. …”
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Extractive Spectrophotometric Method for Determination of Pioglitazone Hydrochloride in Raw Material and Tablets Using Ion-Pair Formation by Massoud Amanlou, Mohadeseh Zarei-Ghobadi, Mohammad Kazem Rofouei, Shahrooz Saremi, Abbas Kebriaeezadeh

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In silico analysis of ventricular action potential with a current–voltage‐time representation: Thresholds, membrane resistance, repolarization reserve by Massimiliano Zaniboni

“…Abstract The waveform of ventricular action potential (AP) is a key determinant of the cardiac cycle, a marker of beating pathophysiology, and a target for anti‐arrhythmic drug design. The information contained in the waveform, though, is limited to the actual dynamics of the AP under consideration. …”
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Identification of Potential Selective PAK4 Inhibitors Through Shape and Protein Conformation Ensemble Screening and Electrostatic-Surface-Matching Optimization by Xiaoxuan Zhang, Meile Zhang, Yihao Li, Ping Deng

“…Our findings provide a novel approach for developing selective PAK4 inhibitors and lay the theoretical foundation for future anticancer drug design.…”
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Nonlinear-Model-Based Analysis Methods for Time-Course Gene Expression Data by Li-Ping Tian, Li-Zhi Liu, Fang-Xiang Wu

“…Such gene expression data has been proved useful in genomic disease diagnosis and drug design. The challenge is how to uncover useful information from such data by proper analysis methods such as significance analysis and clustering analysis. …”
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Creation and interpretation of machine learning models for aqueous solubility prediction by Minyi Su, Enric Herrero

“…Aim: Solubility prediction is an essential factor in rational drug design and many models have been developed with machine learning (ML) methods to enhance the predictive ability. …”
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Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis by Micheal Arockiaraj, J. J. Jeni Godlin, S. Radha, Tariq Aziz, Mitub Al-harbi

“…Abstract Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and physicochemical properties. …”
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Linking machine learning and biophysical structural features in drug discovery by Armin Ahmadi, Shivangi Gupta, Vineetha Menon, Jerome Baudry

“…This study illustrates the potential of combining ML and pharmacophoric analysis to develop intuitive and mechanism-driven tools for lead optimization and rational drug design.…”
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High-Throughput Screening and Molecular Dynamics Simulation of Natural Products for the Identification of Anticancer Agents against MCM7 Protein by Xin Zhang, Hui Chen, Hui Lin, Ronglan Wen, Fan Yang

“…Here, we present the findings of methods that used a combination of structure-assisted drug design, high-throughput virtual screening, and simulations studies to swiftly generate lead compounds against MCM7 protein. …”
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In silico binding role of flavonoids as SARS-CoV-2 main protease (Mpro) inhibitors: A dataset of molecular docking simulation-based high-throughput virtual screening (HTVS)Mendeley... by Mariyam Eema, Vasudeva Rao Avupati

“…Due to the lack of SARS-CoV-2-specific treatment options and rapidly mutating variants, the virus triggered waves of infection and death. Computer-assisted drug design techniques have allowed rapid virtual screening and molecular docking for the identification of numerous biological hit compounds. …”
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QSPR Analysis of Some Alzheimer’s Compounds via Topological Indices and Regression Models by Muhammad Shoaib Sardar, Khalil Hadi Hakami

“…They facilitate quantifying the relationship between chemical structure and properties, thereby facilitating drug design, material discovery, and other chemistry-related applications. …”
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