Network analyses of brain tumor multiomic data reveal pharmacological opportunities to alter cell state transitions by Brandon Bumbaca, Jonah R. Huggins, Marc R. Birtwistle, James M. Gallo

“…In addition to the lack of dedicated drug discovery programs for GBM, extensive intratumor heterogeneity and epigenetic plasticity related to cell-state transitions are major roadblocks to successful drug therapy in GBM. …”
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Computational antidiabetic assessment of Salvia splendens L. polyphenols: SMOTE, ADME, ProTox, docking, and molecular dynamic studies by Hatun A. Alomar, Wafaa M. El Kady, Asmaa A. Mandour, Amany A. Naim, Neveen I. Ghali, Taghreed A. Ibrahim, Noha Fathallah

“…This study utilizes artificial intelligence and machine learning to enhance drug discovery, focusing on the antidiabetic effects of Salvia splendens leaf extract among the global epidemic of diabetes mellitus. …”
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Evaluation of Anti-Cancer, Pro-Apoptotic, and Anti-Metastatic Effects of Synthetic Analogue Compound 2-Imino-7-Methoxy-4-(4-fluorophenyl)-2H-1,3-Thiazino [3,2-a] Benzimidazole on P... by Mpho Ndou, Marthe C. D. Fotsing, Michael H. K. Kengne, Edwin M. Mmutlane, Derek T. Ndinteh, Mthokozisi B.C. Simelane, Lesetja Motadi, Mpho Choene

“… Synthetic compounds are widely used in cancer drug discovery. Chemotherapies aim to inhibit proliferation and induce apoptosis however, they have limitations. …”
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A Comprehensive Review of the Diversity of Fungal Secondary Metabolites and Their Emerging Applications in Healthcare and Environment by Khushbu Wadhwa, Neha Kapoor, Hardeep Kaur, Eman A. Abu-Seer, Mohd. Tariq, Sazada Siddiqui, Virendra Kumar Yadav, Parwiz Niazi, Pankaj Kumar, Saad Alghamdi

“…Investigators further highlighted the importance of omics technologies in understanding the regulation and biosynthesis of SMs, which offers an understanding of novel applications in drug discovery and sustainable agriculture. Finally, the authors have addressed the potential for genetic manipulation and biotechnological innovations for further exploitation of fungal SMs for commercial and environmental benefits.…”
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A Comprehensive Review on Pharmacotherapeutics of Herbal Bioenhancers by Ghanshyam B. Dudhatra, Shailesh K. Mody, Madhavi M. Awale, Hitesh B. Patel, Chirag M. Modi, Avinash Kumar, Divyesh R. Kamani, Bhavesh N. Chauhan

“…In India, Ayurveda has made a major contribution to the drug discovery process with new means of identifying active compounds. …”
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Effects of Unilateral Nephrectomy on Renal Function in Male Spontaneously Diabetic Torii Fatty Rats: A Novel Obese Type 2 Diabetic Model by Yoshiaki Katsuda, Yusuke Kemmochi, Mimi Maki, Ryuhei Sano, Yasufumi Toriniwa, Yukihito Ishii, Katsuhiro Miyajima, Kochi Kakimoto, Takeshi Ohta

“…In conclusion, the SDT fatty rat is useful in investigations to elucidate the pathogenesis of human diabetic nephropathy and in new drug discovery.…”
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KGRDR: a deep learning model based on knowledge graph and graph regularized integration for drug repositioning by Huimin Luo, Huimin Luo, Hui Yang, Hui Yang, Ge Zhang, Ge Zhang, Jianlin Wang, Jianlin Wang, Junwei Luo, Chaokun Yan, Chaokun Yan, Chaokun Yan

“…Computational drug repositioning, serving as an effective alternative to traditional drug discovery plays a key role in optimizing drug development. …”
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Genetic Components Derived Parameters and Heterosis in Okra under Saudi Arabia Conditions by Mohamed F. M. Abdelkader, Mohamed H. Mahmoud, Mohamed Z. Diyasty, Noha A. Sukar, Maged I. Farag, Nesma N. I. Mohamed, Yasser A. M. A. Salama, Mohamed A. Abdein

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Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2 by Amr S. Abouzied, Saad Alqarni, Kareem M. Younes, Sanad M. Alanazi, Dana M. Alrsheed, Rawabi K. Alhathal, Bader Huwaimel, Akram M. Elkashlan

“…This study aimed to identify and evaluate potential inhibitors of the influenza polymerase PB2 CAP-binding domain using computational drug discovery methods. We employed a comprehensive computational approach involving virtual screening, molecular docking, and 500 ns molecular dynamics (MD) simulations. …”
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EVALUATION OF ANTIBACTERIAL ACTIVITY OF TRICHILIA DREGEANA SOND (MELIACEAE) CRUDE EXTRACTS AGAINST GRAM-POSITIVE AND GRAM-NEGATIVE BACTERIA by Tesfa Mossie, Temesgen Kasa, Bekesis Urge, Hilena Yifred

“… Medicinal plants have been playing a crucial role in drug discovery and development against infectious diseases. …”
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GS-DTA: integrating graph and sequence models for predicting drug-target binding affinity by Junwei Luo, Ziguang Zhu, Zhenhan Xu, Chuanle Xiao, Jingjing Wei, Jiquan Shen

“…Abstract Background Drug-target binding affinity (DTA) prediction is vital in drug discovery and repositioning, more and more researchers are beginning to focus on this. …”
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DockCADD: A streamlined in silico pipeline for the identification of potent ribosomal S6 Kinase 2 (RSK2) inhibitors by El Mehdi Karim, Meriem Khedraoui, Abdelkbir Errougui, Yasir S. Raouf, Abdelouahid Samadi, Samir Chtita

“…These results have pointed out the use of DockCADD as an efficient tool for the fast and low-cost process of drug discovery; L1–L3 should be further validated experimentally for cancer therapy.…”
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Total HLA Class I Antigen Loss with the Downregulation of Antigen-Processing Machinery Components in Two Newly Established Sarcomatoid Hepatocellular Carcinoma Cell Lines by Wei-Yi Lei, Shih-Chieh Hsiung, Shao-Hsuan Wen, Chin-Hsuan Hsieh, Chien-Lin Chen, Christopher Glenn Wallace, Chien-Chung Chang, Shuen-Kuei Liao

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Heterogeneous graph convolutional neural network for protein-ligand scoring by Kevin Crampon, Alexis Giorkallos, Xavier Vigouroux, Stephanie Baud, Luiz Angelo Steffenel

“…Aim: Drug discovery is a long process, often taking decades of research endeavors. …”
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Effect of Repetitive Glucose Spike and Hypoglycaemia on Atherosclerosis and Death Rate in Apo E-Deficient Mice by Kenichi Nakajima, Tomoya Mita, Yusuke Osonoi, Kosuke Azuma, Toshiyuki Takasu, Yoshio Fujitani, Hirotaka Watada

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Anthelmintic activity of 1,10-phenanthroline-5,6-dione-based metallodrugs by Maria E. Cirino, Thainá R. Teixeira, Alessandro M. H. Silva, Ana C. C. Borges, Lucas Fukui-Silva, Luis G. Wagner, Christiane Fernandes, Malachy McCann, André L. S. Santos, Josué de Moraes

“…Additionally, the compounds were tested on Caenorhabditis elegans, a model organism for drug discovery. All compounds exhibited strong antiparasitic activity, with Cu-phendione showing the greatest potency (EC50 = 2.3 µM for S. mansoni and 6.4 µM for A. cantonensis). …”
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Enhanced effect of the immunosuppressive soluble HLA-G2 homodimer by site-specific PEGylation by Chisato Yamada, Kimiko Kuroki, Naoyoshi Maeda, Hiroshi Watanabe, Ami Takahashi, Katsumi Maenaka

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A novel approach for target deconvolution from phenotype-based screening using knowledge graph by Xiaohong Wang, Meifang Zhang, Jianliang Xu, Xin Li, Jing Xiong, Haowei Cao, Fangkun Dou, Xue Zhai, Hua Sun

“…Leveraging knowledge graphs and a multidisciplinary approach allows us to streamline the laborious and expensive process of reverse targeting drug discovery through phenotype screening. Our findings have the potential to revolutionize drug screening and open new avenues in pharmacological research, increasing the speed and efficiency of pursuing novel therapeutics. …”
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Cytotoxicity Potentials of Eleven Bangladeshi Medicinal Plants by Amina Khatun, Mahmudur Rahman, Tania Haque, Md. Mahfizur Rahman, Mahfuja Akter, Subarna Akter, Afrin Jhumur

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SGCL-LncLoc: An Interpretable Deep Learning Model for Improving lncRNA Subcellular Localization Prediction with Supervised Graph Contrastive Learning by Min Li, Baoying Zhao, Yiming Li, Pingjian Ding, Rui Yin, Shichao Kan, Min Zeng

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