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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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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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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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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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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Exploring the antiviral potential of shikimic acid against Chikungunya virus through network pharmacology, molecular docking, and in vitro experiments by Jialiang Xin, Xingxing Song, Haohong Zheng, Wenjing Li, Yuyang Qin, Wei Wang, Wei Wang, He Zhang, Guangneng Peng

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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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