Cybertoxicology, molecular docking, and experimental verification reveal the mechanism of action of chlorpyrifos on skin damage by Weibin Du, Wenxiang Zeng, Zhenwei Wang, Huahui Hu, Hongfeng Ruan, Gang Qu

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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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Unveiling the biological activities of Heliotropium indicum L. plant extracts: anti-inflammatory activities, GC–MS analysis, and in-silico molecular docking by Mst. Sadia Afroz Shoily, Md. Ekramul Islam, Nur Mohammad Rasel, Shahnaz Parvin, Jaytirmoy Barmon, Aqibul Hasan Aqib, Debendra Nath Roy, Mst. Shahnaj Parvin

Subjects: “…Molecular docking…”
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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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Bridging Molecular Docking to Molecular Dynamics to Enlighten Recognition Processes of Tailored D-A/D-A-D Types' AIEgens with HSA/BSA by Harun Nalçakan, Gülbin Kurtay

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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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Effects of Baicalin on Gout Based on Network Pharmacology, Molecular Docking, and in vitro Experiments by Liu C, Liu W, Lu H, Fan Y, Wang A

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Antiangiogenic potential of Elaeagnus umbellata extracts and molecular docking study by targeting VEGFR-2 pathway by Nazir Nausheen, Waqar Arbaz, Zaib Khan Amir, Ali Khan Ayaz, Aziz Tariq, Alasmari Abdullah F.

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Synthesis, Characterization, Molecular Docking, and In Silico ADME Study for Some New Different Derivatives for Succiniohydrazide by Asmaa A. Maryoosh, Oday H. R. Al-Jeilawi

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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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Drug Screening of Flavonoids as Potential VEGF Inhibitors Through Computational Docking and Cell Models by Shengying Lin, Roy Wai-Lun Tang, Yutong Ye, Chenxi Xia, Jiahui Wu, Ran Duan, Ka-Wing Leung, Tina Ting-Xia Dong, Karl Wah-Keung Tsim

Subjects: “…computational docking…”
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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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Bio-active composition, antibacterial activity and molecular docking studies of Salicia nitida (Benth.) root extracts by Wisdom U. Ike, Okereke C. Stanley, Nosiri Ijeoma, Okamgba C. Okezie, Nwokocha W. Osita, Aguwanba Chinedu, Aaron C. Friday

Subjects: “…molecular docking…”
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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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