Structural and Functional Annotation of Hypothetical Proteins of O139 by Md. Saiful Islam, Shah Md. Shahik, Md. Sohel, Noman I. A. Patwary, Md. Anayet Hasan

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Flunarizine as a Candidate for Drug Repurposing Against Human Pathogenic Mammarenaviruses by Chukwudi A. Ofodile, Ikemefuna C. Uzochukwu, Fortunatus C. Ezebuo, InnocentMary Ejiofor, Mercy Adebola, Innocent Okpoli, Beatrice Cubitt, Haydar Witwit, Chetachi B. Okwuanaso, Ngozi Onyemelukwe, Juan Carlos de la Torre

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Fragment optimized chalcone derivatives targeting OmpA protein as a therapeutic approach against multidrug resistant Acinetobacter baumannii by Muhammad Naveed, Amina Abid, Tariq Aziz, Ayesha Saleem, Arooj Arshad, Khushbakht Javed, Hafiz Muzzammel Rehman, Ghulam Nabi, Mitub Al-harbi, Abdullah F. Alasmari

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Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and pro... by Ibrahim A. Alhagri, Siwar Ghannay, Norah A. Al-Suwailem, Rania Hussien Al-Ashwal, Sadeq M. AlHazmy, Sabri Messaoudi, Kaiss Aouadi

Subjects: “…Molecular docking simulation…”
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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

Subjects: “…docking analysis…”
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Understanding Rifampicin Resistance in Tuberculosis through a Computational Approach by Satish Kumar, Lingaraja Jena

Subjects: “…docking analyses…”
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Design, synthesis and molecular modeling study of substituted indoline-2-ones and spiro[indole-heterocycles] with potential activity against Gram-positive bacteria by Radwan Awwad Abdoh, Aanazi Fares Kaed, Al-Agamy Mohammed, Mahrous Gamal Mohammad

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Design, synthesis, in vitro, and in silico studies of 4-fluorocinnamaldehyde based thiosemicarbazones as urease inhibitors by Muhammad Islam, Saeed Ullah, Ajmal Khan, Zahra Batool, Suraj N. Mali, Shailesh S. Gurav, Kholood A. Dahlous, Saikh Mohammad, Javid Hussain, Ahmed Al-Harrasi, Zahid Shafiq

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Anti-melanogenic effects of hydroxyethyl chrysin through the inhibition of tyrosinase activity: In vitro and in silico approaches by Yuna Lee, Ha-Yeon Song, Eui-Baek Byun

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Immunomodulatory effect of ethanol-soluble oligopeptides from Atlantic cod (Gadus morhua) by Zhen Yuan, Meilian Yang, Dongyang Zhu, Di Wu, Shuzhen Cheng, Chao Wu, Hesham R. El-Seedi, Ming Du

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Antistaphylococcal Triazole-Based Molecular Hybrids: Design, Synthesis and Activity by Kostiantyn Shabelnyk, Alina Fominichenko, Oleksii Antypenko, Olexandr Gaponov, Svitlana Koptieva, Svitlana Shyshkina, Oleksii Voskoboinik, Sergiy Okovytyy, Serhii Kovalenko, Valentyn Oksenych, Oleksandr Kamyshnyi

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Network Pharmacology Suggests Mechanisms for Therapeutic Effects of Caulis Sinomenii on Avian Gout by Guanyang Li, Junfei Xu, Huanhuan Li, Wenxin Yan, Fengting Chen, Anwen Yuan, Juzuo Zhang

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Plant Compounds Inhibit the Growth of W12 Cervical Precancer Cells Containing Episomal or Integrant HPV DNA; Tanshinone IIA Synergizes with Curcumin in Cervical Cancer Cells by Linda Saxe Einbond, Jing Zhou, Kunhui Huang, Mario R. Castellanos, Emeka Mbazor, Michael Balick, Hongbao Ma, James A. DeVoti, Stephen Redenti, Hsan-au Wu

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Integrative bioinformatic approach reveals novel melatonin-related biomarkers for Alzheimer’s disease by Hua-xiong Zhang, Dilmurat Hamit, Qing Li, Xiao Hu, San-feng Li, Fu Xu, Ming-yuan Wang, Guo-qing Bao, Hong-yan Li

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Deep learning-based discovery of compounds for blood pressure lowering effects by Rongzhen Li, Tianchi Wu, Xiaotian Xu, Xiaoqun Duan, Yuhui Wang

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Alleviatory efficacy of achillea millefolium L. in etoxazole-mediated toxicity in allium cepa L by Zeynep Şule Topatan, Tuğçe Kalefetoğlu Macar, Oksal Macar, Emine Yalçin, Kültiğin Çavuşoğlu, Ali Acar, Fatih Kutluer

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Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant and antimicrobial activity of (E)-1-(2-substitutedbenzylidene)phthalazine derivatives by Surya Uthrapathy, Balasankar Thirunavukkarasu, Kodisundaram Paulrasu, Tanzeer Ahmad Dar, Manikandan Palrasu, Morris Princey, Krishnapriya Thangaretnam, Vinoth Murali

“…Theoretical bond parameters obtained via DFT analysis closely match the experimental data, further validating the confirmation of the synthesized compound. Molecular docking studies conducted with AutoDock 4.0, revealed docking scores from −4.87 to −7.62 kcal/mol when interacting with cytochrome C peroxidase (2X08) and E.coli reductase (1YLU) proteins highlighting potential bioactive interactions. …”
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Structural tailoring of etoricoxib: A spectrochemical, medicinal and pharmacological study by Bakul Akter, Silvia Aishee, Abdullah Hridoy, Md. Mehedi Hasan Pulok, Mohammad Ariful Islam, Antu Biswas, Aurna Patwary, Majedul Hoque, MD. Sazidul Islam, Md. Nipatul Hasan Nirob, Faisal Islam Chowdhury, Monir Uzzaman

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Exploring target selectivity in designing and identifying PI3Kα inhibitors for triple negative breast cancer with fragment-based and bioisosteric replacement approach by Debojyoti Halder, Shreya Mukherjee, R. S. Jeyaprakash

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Identification of Two Flavonoids as New and Safe Inhibitors of Kynurenine Aminotransferase II via Computational and In Vitro Study by Redouane Rebai, Luc Jasmin, Abdennacer Boudah

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