Evaluation and molecular modelling of bis-Schiff base derivatives as potential leads for management of diabetes mellitus by Daoud Safa, Thiab Samar, Jazzazi Taghreed M. A., Al-Shboul Tareq M. A., Ullah Saeed

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Virtual screening assisted identification of a phytocompound as potent inhibitor against Candida lusitaniae; an in-silico study by Rimsha Timotheous, Habiba Naz, Usman Arif, Momna Toqeer Dar, Muhammad Farhan Sarwar, Mudassar Fareed Awan, Sajed Ali, Safia Obaidur Rab

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Anti-obesity mechanisms elucidation of essential oil components from Artemisiae Argyi Folium (Aiye) by the integration of GC-MS, network pharmacology, and molecular docking by Yongxiang Liu, Jinhai Luo, Maninder Meenu, Baojun Xu

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Computational design of drug candidates for influenza A virus subtype H1N1 by inhibiting the viral neuraminidase-1 enzyme by Tambunan Usman Sumo Friend, Parikesit Arli Aditya, Dephinto Yonaniko, Sipahutar Feimmy Ruth Pratiwi

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Identification of potential geosmin-binding proteins in grass carp gill based on affinity responsive target stability and tandem mass tag proteomics by Jun-ming Zhang, Huan Han, Bing Fu, Yi-chao Li, Kang Li, Jing-wei Liu, Er-meng Yu, Li-ping Liu

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In-depth study of the nutritional composition, phytochemicals, antioxidant activity, molecular docking interactions, and toxicological evaluation of Abies marocana Trab. woody biom... by Malak Zirari, Marouane Aouji, Wissal Baghdad, Mohammed Er-rajy, Hamada Imtara, Feras Abujaber, Otmane Elharrati, Omar M. Noman, Mahmoud Tarayrah, Driss Hmouni, Nouredine El Mejdoub

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Pancreatic lipase inhibitory activity of selected pharmaceutical agents by Hamdan Imad I., Kasabri Violet N., Al-Hiari Yusuf M., El-Sabawi Dina, Zalloum Hiba

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Proposing a new anti-Covid-19 agent by using molecular docking and dynamics simulations by Izabella Rodrigues Fonseca da Silva, Luís Felipe Guerreiro Martins, Julliane Yoneda

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Computational and experimental exploration of morpholine pendent 2-hydrazineyl thiazole: Insights from DFT, ADME profiling, antifungal efficacy and molecular docking analyses by Vishnu A. Adole, I.Antony Danish, J.Jebasingh Kores, J.Winfred Jebaraj, S. Janani, Suresh K. Ghotekar, Rakesh D. Amrutkar

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Curcumin as a potential inhibitor of TGFβ3 computational insights for breast cancer therapy by Ali G. Alkhathami, Mohammad Y. Alshahrani, Saad Ali Alshehri, Nazim Nasir, Shadma Wahab

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Antibacterial, Antifungal and Cytotoxic Properties as well as Molecular Docking Evaluation of Green Synthesized Silver Nanoparticles by Mojgan Taebi, Mahnaz Amiri, Niloofar Rashidi, Mahsa Sistani, Sanaz Hadizadeh, Razieh Razavi, Ali Reza Farzinnejad, Meysam Ahmadi Zeidabadi, Somayeh Karami Mohajeri

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Orientin and vitexin attenuate lipopolysaccharide-induced inflammatory responses in RAW264.7 cells: a molecular docking study, biochemical characterization, and mechanism analysis by Yue Yu, Fusheng Pei, Zhanming Li

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Integrating single-cell RNA-Seq and bulk RNA-Seq data to explore the key role of fatty acid metabolism in hepatocellular carcinoma by Hua Dai, Xin Tao, Yuansen Shu, Fanrong Liu, Xiaoping Cheng, Xiushen Li, Bairui Shu, Hongcheng Luo, XuXiang Chen, Zhaorui Cheng

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Designing a broad-spectrum multi-epitope subunit vaccine against leptospirosis using immunoinformatics and structural approaches by Guneswar Sethi, Guneswar Sethi, Young Kyu Kim, Su-Cheol Han, Jeong Ho Hwang, Jeong Ho Hwang

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Molecular docking reveals fibrinogen binding sites on SARS-CoV-2 spike protein: A potential mechanism for COVID-19-related coagulation by Onur Ozturk, Evren Kilinc, Batuhan Gorkem Irez, Emel Timucin

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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

Subjects: “…Molecular docking…”
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Natural Product Identification and Molecular Docking Studies of Leishmania Major Pteridine Reductase Inhibitors by Moses N. Arthur, George Hanson, Emmanuel Broni, Patrick O. Sakyi, Henrietta Mensah-Brown, Whelton A. Miller, Samuel K. Kwofie

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GC–MS analysis and in silico approaches to Stichopus hermanii as anti-inflammatory through PKC-β inhibition by Kurnia Fatwati, Asmawati Amin, Lenni Indriani, Rusdina Bte Ladju, Fuad Husain Akbar, Nurlindah Hamrun

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Triterpenoids from Chios Mastiha Resin Against MASLD—A Molecular Docking Survey by Nataša Milošević, Maja Milanović, Milica Medić Stojanoska, Varomyalin Tipmanee, Ilias Smyrnioudis, George V. Dedoussis, Nataša Milić

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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 [ver... by ShamaPrasada K, Reshma Kumarchandra, Vasavi Kumblekar, K Sreedhara Ranganath Pai, Suman Manandhar, Sharada Rai, Rajeshwari Shastry

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