Computational design of drug candidates for influenza A virus subtype H1N1 by inhibiting the viral neuraminidase-1 enzyme by Tambunan Usman Sumo Friend, Parikesit Arli Aditya, Dephinto Yonaniko, Sipahutar Feimmy Ruth Pratiwi

“…One of the viable options for inhibiting the activity of neuraminidase- 1 is peptide drug design. In order to increase peptide stability, cyclization is necessary to prevent its digestion by protease enzyme. …”
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Advances in Drug Targeting, Drug Delivery, and Nanotechnology Applications: Therapeutic Significance in Cancer Treatment by Fatih Ciftci, Ali Can Özarslan, İmran Cagri Kantarci, Aslihan Yelkenci, Ozlem Tavukcuoglu, Mansour Ghorbanpour

“…In the 21st century, thanks to advances in biotechnology and developing pharmaceutical technology, significant progress is being made in effective drug design. Drug targeting aims to ensure that the drug acts only in the pathological area; it is defined as the ability to accumulate selectively and quantitatively in the target tissue or organ, regardless of the chemical structure of the active drug substance and the method of administration. …”
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Combating antibiotic resistance: mechanisms, challenges, and innovative approaches in antibacterial drug development by Aiswarya M. Rajesh, Shraddha Subhash Pawar, Kruthi Doriya, Rambabu Dandela

“…Innovative approaches, such as structure-based drug design, combination therapies, and new delivery systems, are highlighted for their potential to create compounds with enhanced action against resistant strains. …”
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In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants by Saurav Katuwal, Siddha Raj Upadhyaya, Rishab Marahatha, Asmita Shrestha, Bishnu P. Regmi, Karan Khadayat, Saroj Basnet, Ram Chandra Basnyat, Niranjan Parajuli

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Inhibition of the SARS-CoV-2 Main Protease by Isoquercitrin γ-Cyclodextrin Inclusion Complex Formulations: A Biochemical and In Silico Study by Martin Wurtele, Camila Coelho, Gloria Gallo, Claudia Campos, Leon Hardy, Yunierkis Perez Castillo, Masamitsu Moriwaki, Mahendra P. Kapoor, Damião Pergentino de Sousa

“…The main protease (Mpro) of SARS-CoV-2 is a well-established drug target for rational drug design of COVID-19 inhibitors. To address the serious challenge of COVID-19, we have performed biochemical inhibition screens with recombinantly expressed SARS-CoV-2 main protease (Mpro). …”
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Isolation and In Silico Anti-COVID-19 Main Protease (Mpro) Activities of Flavonoids and a Sesquiterpene Lactone from Artemisia sublessingiana by Roza I. Jalmakhanbetova, Yerlan M. Suleimen, Masayoshi Oyama, Eslam B. Elkaeed, Ibrahim. H. Eissa, Raigul N. Suleimen, Ahmed M. Metwaly, Margarita Yu. Ishmuratova

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Synthesis, Molecular Docking, Molecular Dynamic Simulation Studies, and Antitubercular Activity Evaluation of Substituted Benzimidazole Derivatives by Shankar Thapa, Mahalakshmi Suresha Biradar, Shachindra L. Nargund, Iqrar Ahmad, Mohit Agrawal, Harun Patel, Ashish Lamsal

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Anticancer effects of PEP06 (TB01) in combination with Trifluridine/Tipiracil (TAS-102) in a xenograft model of human colorectal cancer by Ruohong Lin, Jiaxing Cheng, Jinlong Zhao, Liang Zhou, Jian Li, Xinchun Yang

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Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment by Muneeba Mansha, Sarfraz Ahmad, Zahid Raza

“…Regardless of the significant developments in drug design, the fundamental approach still uses topological descriptors. …”
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Identification of an inter-cysteine loop potentially involved in the activity of Opisthorchis viverrini-granulin-1 by Rozita Takjoo, David T. Wilson, Paramjit S. Bansal, Alex Loukas, Michael J. Smout, Norelle L. Daly

“…Aim: Identification of small bioactive regions in proteins and peptides can be useful information in drug design studies. The current study has shown that an inter-cysteine loop of the N-terminal domain of Opisthorchis viverrini granulin-1 (Ov-GRN-1), a granulin protein from the flatworm liver fluke Opisthorchis viverrini which has potent wound healing properties, maintains the bioactivity of the full-length protein. …”
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Molecular Characterization of Legionellosis Drug Target Candidate Enzyme Phosphoglucosamine Mutase from (strain Paris): An Approach by Anayet Hasan, Habibul Hasan Mazumder, Arif Khan, Mohammad Uzzal Hossain, Homaun Kabir Chowdhury

“…However, these findings from this current study will pave the way for further extensive investigation of this enzyme in wet lab experiments and in that way assist drug design against legionellosis.…”
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Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Pri... by Mohammad Jahidul Islam, Md. Sabbir Hasan Sohag, Unesco Chakma, Ajoy Kumer, Md. Monsur Alam, Mohammed Nazrul Islam Khan

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Integration of Gastric Cancer RNA‐Seq Datasets Along With PPI Network Suggests That Nonhub Nodes Have the Potential to Become Biomarkers by Akram Siavoshi, Mehran Piran, Ali Sharifi‐Zarchi, Fatemeh Ataellahi

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Therapeutic effects of NAC and CoQ10 on aluminium phosphide poisoning as an adjuvant therapy: A Pilot study by Maii Farag Henaidy, Maha Ghanem, Shehata Farag Shehata, Amal M. Shouair, Reda R. Mabrouk

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Crotalaria madurensis flavonol glycosides’ antibacterial activity against Staphylococcus aureus by Hala Sh. Mohammed, Salwa A. Abu El Wafa, Mona H. Ibrahim, Rasha Mohammad Fathy, Noha A. Seif-Eldein

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fragSMILES as a chemical string notation for advanced fragment and chirality representation by Fabrizio Mastrolorito, Fulvio Ciriaco, Maria Vittoria Togo, Nicola Gambacorta, Daniela Trisciuzzi, Cosimo Damiano Altomare, Nicola Amoroso, Francesca Grisoni, Orazio Nicolotti

“…Abstract Generative models have revolutionized de novo drug design, allowing to produce molecules on-demand with desired physicochemical and pharmacological properties. …”
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Computational Study of the Phytochemical Constituents from Uncaria tomentosa Stem Bark against SARS-CoV-2 Omicron Spike Protein by Oscar Herrera-Calderon, Abdulrahman M. Saleh, Andres F. Yepes-Perez, Nada H. Aljarba, Saad Alkahtani, Gaber El-Saber Batiha, Renan Dilton Hañari-Quispe, Haydee Chavez, Josefa Bertha Pari-Olarte, Eddie Loyola-Gonzales, José Santiago Almeida-Galindo, José Francisco Kong-Chirinos, Taoufiq Benali

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Synergistic Stimulation with Different TLR7 Ligands Modulates Gene Expression Patterns in the Human Plasmacytoid Dendritic Cell Line CAL-1 by Tobias Hilbert, Folkert Steinhagen, Christina Weisheit, Georg Baumgarten, Andreas Hoeft, Sven Klaschik

“…These data could impact future strategies optimizing TLR7-targeted drug design.…”
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Therapeutic Potential of Agmatine in Essential Tremor Through Regulation of Lingo‐1 and Inflammatory Pathways by Zeynab Pirmoradi, Zahra Esmaili, Mohsen Nakhaie, Kristi A. Kohlmeier, Mohammad Shabani, Moazamehosadat Razavinasab, Mehran Ilaghi

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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

“…These findings suggest that PAPP could be a promising scaffold for future CML drug design, offering a potential alternative to existing TKIs, and PAPP1 is a promising lead susceptible to optimization.…”
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