Purine but Not Pyrimidine De Novo Nucleotide Biosynthesis Inhibitors Strongly Enhance the Antiviral Effect of Corresponding Nucleobases Against Dengue Virus by Laurent F. Bonnac, Christine D. Dreis, Madhu Rai, Robert J. Geraghty

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Decoding the m6A epitranscriptomic landscape for biotechnological applications using a direct RNA sequencing approach by Chuwei Liu, Heng Liang, Arabella H. Wan, Min Xiao, Lei Sun, Yiling Yu, Shijia Yan, Yuan Deng, Ruonian Liu, Juan Fang, Zhi Wang, Weiling He, Guohui Wan

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Highly Sensitive In Vivo Imaging of Bacterial Infections with a Hydrophilicity‐Switching, Self‐Immobilizing, Near‐Infrared Fluorogenic β‐Lactamase Probe Enriched within Bacteria... by Fangfang Chen, Yuyao Li, Yan Peng, Yifan Zhu, Gao He, Zhengwei Zhang, Hexin Xie

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The Role of Purinergic Receptors in Cancer-Induced Bone Pain by Sarah Falk, Maria Uldall, Anne-Marie Heegaard

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Design and In Silico and In Vitro Evaluations of a Novel Nicotinamide Derivative as a VEGFR-2 Inhibitor by Ibrahim H. Eissa, Muhammad Abd ElGayed Bkrah, Reda G. Yousef, Hazem Elkady, Eslam B. Elkaeed, Bshra A. Alsfouk, Ibrahim M. Ibrahim, Ahmed M. Metwaly, Dalal Z. Husein

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Natural compounds from medicinal plants against COVID-19 by Anton Kolodnitsky, Nikita Ionov, Irina Gravel, Vladimir Poroikov

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Facile one-pot reduction of β-nitrostyrenes to phenethylamines using sodium borohydride and copper(II) chloride by Laura D’Andrea, Simon Jademyr

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Synthesis, Computational Studies and Preliminary Pharmacological Evaluation of New Arylpiperazines by Sushil Kumar, A. K. Wahi, Ranjit Singh

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The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction by Farjana Tasnim Mukta, Md Masud Rana, Avery Meyer, Sally Ellingson, Duc D. Nguyen

“…Abstract Accurate prediction of ligand-receptor binding affinity is crucial in structure-based drug design, significantly impacting the development of effective drugs. …”
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Activating PKC-ε induces HIV expression with improved tolerability. by Alivelu M Irrinki, Jasmine Kaur, Bally Randhawa, Ryan McFadden, Chelsea Snyder, Hoa Truong, Daniel Soohoo, Eric Hu, Helen Yu, Bernard P Murray, Bing Lu, Dmytro Kornyeyev, Ishak Darryl Irwan, Lan Nguyen, Yu-San Yang, Jean-Philippe Belzile, Uli Schmitz, Todd C Appleby, Brian Schultz, Jay Lalezari, Steven Deeks, Tomas Cihlar, Jeffrey P Murry

“…Using structure-based drug design, we developed a novel PKC agonist, C-233, with increased selectivity for PKC-ε. …”
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Sequence-structure based prediction of pathogenicity for amino acid substitutions in proteins associated with primary immunodeficiencies by Ekaterina S. Porfireva, Anton D. Zadorozhny, Anastasia V. Rudik, Dmitry A. Filimonov, Alexey A. Lagunin, Alexey A. Lagunin

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Integrative genomic analyses combined with molecular dynamics simulations reveal the impact of deleterious mutations of Bcl-2 gene on the apoptotic machinery and implications in ca... by Ghazi Elamin, Ghazi Elamin, Zhichao Zhang, Depika Dwarka, Kabange Kasumbwe, John Mellem, Nompumelelo P. Mkhwanazi, Paradise Madlala, Paradise Madlala, Mahmoud E. S. Soliman

“…Following 500 ns, MD simulations showed that these mutations caused a significant distortion in the protein conformational, protein-protein interactions (PPIs), and drug binding landscape compared to Bcl-2WT.ConclusionDespite being a predictive study, the findings presented in this report would offer a perspective insight for further experimental investigation, rational drug design, and cancer gene therapy.…”
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Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds by Ibrahim H. Eissa, Abdulrahman M. Saleh, Sara T. Al-Rashood, Abdul-Aziz M. M. El-Attar, Ahmed M. Metwaly

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On the Temperature Indices of Molecular Structures of Some Networks by Akbar Jahanbani, Rana Khoeilar, Murat Cancan

“…Theoretical and statistical study of drug-like compounds improves the drug design and finding work-flow by rationalizing lead detection, instant decision, and mechanism of action comprehension. …”
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Screening of Some Sulfonamide and Sulfonylurea Derivatives as Anti-Alzheimer’s Agents Targeting BACE1 and PPARγ by Ning Li, Yan Wang, Wensheng Li, Haiyan Li, Liu Yang, Jun Wang, Hazem A. Mahdy, Ahmed B. M. Mehany, Dareen A. Jaiash, Eman Y. Santali, Ibrahim H. Eissa

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Metabolic and epigenetic regulation of macrophage polarization in atherosclerosis: Molecular mechanisms and targeted therapies by Pinglian Yang, Xiaoling Rong, Zhechang Gao, Jiaojiao Wang, Zhiping Liu

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Structure-Based Virtual Screening, Docking, ADMET, Molecular Dynamics, and MM-PBSA Calculations for the Discovery of Potential Natural SARS-CoV-2 Helicase Inhibitors from the Tradi... by Ahmed M. Metwaly, Alaa Elwan, Abdul-Aziz M. M. El-Attar, Sara T. Al-Rashood, Ibrahim H. Eissa

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Rational design of novel phenol ether derivatives as non-covalent proteasome inhibitors through 3D-QSAR, molecular docking and ADMET prediction by Miao Yuan, Hanwen Ji, Fengxin Sun, Qiang Chen, Ping Cheng

“…Aim: The purpose of this paper is to use different structures and ligand-based drug design methods properly to provide theoretical guidance for the design of novel non-covalent proteasome inhibitors, and conduct theoretical analysis of the binding interaction mode between receptors and ligands. …”
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Characterization of Extremal Unicyclic Graphs Using F-Coindex by Muhammad Imran, Yasir Ali, Zainab Bibi, Muhammad Saad Ghafar

“…The study of forgotten index and coindex for the molecular structures of some special chemical graphs (compounds and drugs) has proven significant in medical and pharmaceutical drug design fields by making reliable statistical conclusion about biological properties of new chemical compounds and drugs. …”
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Optimization of HIV drugs through MCDM technique Analytic Hierarchy Process(AHP). by Fozia Bashir Farooq, Sobia Sultana, Nouf Abdulrahman Alqahtani, Muhammad Imran

“…This study addresses the research problemof how to optimize drug design for HIV treatment using degree-based topological indices. …”
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