Computational Evaluation of Tridax Procumbens Phytoconstituents in Wound Healing Process by M. Jeevitha, Kaarthikeyan Gurumoorthy, M. Navarasu

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dyphAI dynamic pharmacophore modeling with AI: a tool for efficient screening of new acetylcholinesterase inhibitors by Yasser Hayek-Orduz, Dorian Armando Acevedo-Castro, Dorian Armando Acevedo-Castro, Juan Sebastián Saldarriaga Escobar, Brandon Eli Ortiz-Domínguez, María Francisca Villegas-Torres, Paola A. Caicedo, Álvaro Barrera-Ocampo, Natalie Cortes, Edison H. Osorio, Andrés Fernando González Barrios

Subjects: “…docking…”
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Design, synthesis, structural characterization, in vitro anticancer activity, and in silico studies of some new hydroxylated and fluorinated-substituted hydrazone derivatives by Reşit Çakmak, Eyüp Başaran, Ömer Erdoğan, Suraj N. Mali, Semiha Köprü, Haya Yasin, Shailesh S. Gurav, Giray Topal

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Toxic effects of monocrotophos and glyphosate on the female reproductive organ and aromatase gene expression in climbing perch by Sujata Mohapatra, Rajesh Kumar, Jitendra Kumar Sundaray, Lakshman Sahoo, Mohd Ashraf Rather, Sangita Dixit, Vasam Manohar, Kiran Rasal, Sukanta K. Pradhan, C.S.K. Mishra, Dhananjaya Mishra, SriangaTilak Patnaik

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Crystallographic and computational characterization and in silico target fishing of six aromatic and aliphatic sulfonamide derivatives by Anh Van Nguyen, Anh Thi Ngoc Vu, Andrey N. Utenyshev, Valeriy Tkachev, Nadezhda Polyanskaya, Dmitriy Shchevnikov, Magrarita Vasil’eva, Hieu Tran-Trung, Xuan Ha Nguyen, Olga V. Kovalchukova

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Anti-allergic potentials of Ceriops decandra leaves in TDI-induced allergic mice: Comprehensive in-vivo and in-silico studies by Aishwarja Dey, Subarna Rani, Rabindra Nath Acharyya, Apurba Kumar Barman, Khondoker Shahin Ahmed, Nripendra Nath Biswas, Shrabanti Dev, Asish Kumar Das

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Synthesis and evaluation of nitrochromene derivatives as potential antileishmanial therapeutics through biological and computational studies by Niloofar Javid, Ali Asadipour, Ehsan Salarkia, Mohammad Amin Langarizadeh, Fatemeh Sharifi, Mohammad Mahdavi, Bagher Amirheidari, Aida Iraji, Hojjat Rezaiezadeh, Gholamreza Hassanpour, Yaghoub Pourshojaei

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Structural, CSD, Molecular Docking, Molecular Dynamics, and Hirshfeld Surface Analysis of a New Mesogen, Methyl-4-(5-(4-(octyloxy)phenyl)-1,2,4-oxadiazol-3-yl)benzoate by Pooja Mohandas, Abdul Ajees Abdul Salam, Thripthi Nagesh Shenoy, Srinivasulu Maddasani, Santanu Kumar Pal, Channabasaveshwar V. Yelamaggad

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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 Data by Mariyam Eema, Vasudeva Rao Avupati

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Molecular docking and dynamics studies to identify novel active compounds targeting potential breast cancer receptor proteins from an indigenous herb Euphorbia thymifolia Linn [version 3; peer review: 2 approved] by ShamaPrasada K, Reshma Kumarchandra, Vasavi Kumblekar, K Sreedhara Ranganath Pai, Suman Manandhar, Sharada Rai, Rajeshwari Shastry

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Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB by Thavasiaanatham Seenivasan Shalini, Ragothaman Prathiviraj, Poomalai Senthilraja

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Zvezda Shipyard Project: Global Implications and Its Influence on the Russian Economy by I. I. Sechin

Subjects: “…russia, rosneft, arctic, northern sea route (nsr), vostok oil, zvezda shipyard, economy, infrastructure, oil, capital expenditures, multiplicative effects, cargo shipping, icebreaker fleet, dry dock…”
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Anticancer activity of Ilex khasiana, a rare and endemic species of holly in Northeast India, against murine lymphoma by Charles Lalnunfela, Pawi Bawitlung Lalthanpuii, Hmar Tlawmte Lalremsanga, Zothansiama, Chhaihlo Lalmuansangi, Mary Zosangzuali, Nachimuthu Senthil Kumar, Tochhawng Lalhriatpuii, Kholhring Lalchhandama

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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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AM1241 inhibits chondrocyte inflammation and ECM degradation through the Nrf2/HO-1 and NF-κB pathways and alleviates osteoarthritis in mice by Zhuan Zou, Songmu Pan, Changzheng Sun, Jiyong Wei, Yi Xu, Kaizhen Xiao, Jinmin Zhao, Ronghe Gu

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Evaluation of phytochemical composition, antioxidant, cytotoxic and in silico studies of ethyl acetate fractions of Tristaniopsis merguensis leaves by Boima Situmeang, Respati Tri Swasono, Tri Joko Raharjo

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In vivo and in silico study of europinidin against streptozotocin-isoproterenol-induced myocardial damage via alteration of hs-CRP/CPK-MB/Caspase-3/Bcl-2 pathways by Khalid Saad Alharbi, Muhammad Afzal, Fahad A. Al-Abbasi, Ehssan Moglad, Salwa D. Al-Qahtani, Naif A. R. Almalki, Faisal Imam, Nadeem Sayyed, Imran Kazmi

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Chemical Profiling Ethyl Acetate Extract of <i>Basilicum polystachyon</i> Leaves and Exploration of Anticancer SIRT1 Inhibitors Using <i>In Silico</i> Approach by Tukiran Tukiran, Muhammad Raihan

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Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis by Yakubu Ya'u Muhammad, Adamu Uzairu

Subjects: “…Molecular docking…”
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Identification and molecular mechanism of angiotensin-converting enzyme inhibitory peptides from Larimichthys crocea titin by Yue Fan, Zhipeng Yu, Wenzhu Zhao, Long Ding, Fuping Zheng, Jianrong Li, Jingbo Liu

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