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Molecular docking

Repositioning of acefylline as anti-cancer drug: Synthesis, anticancer and computational studies of azomethines derived from acefylline tethered 4-amino-3-mercapto-1,2,4-triazole

Irum Shahzadi, Ameer Fawad Zahoor, Burak Tüzün, Asim Mansha, Muhammad Naveed Anjum, Azhar Rasul, Ali Irfan, Katarzyna Kotwica-Mojzych, Mariusz Mojzych

published 15 Dec 2022

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Endophytic bacteria of Fagonia indica Burm. f revealed to harbour rich secondary antibacterial metabolites

Lubna Rahman, Asma Mukhtar, Sajjad Ahmad, Lutfur Rahman, Muhammad Ali, Muhammad Saeed, Zabta Khan Shinwari

published 15 Dec 2022

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In silico structure-based designers of therapeutic targets for diabetes mellitus or obesity: A protocol for systematic review

Ana Francisca Teixeira Gomes, Wendjilla Fortunato de Medeiros, Gerciane Silva de Oliveira, Isaiane Medeiros, Juliana Kelly da Silva Maia, Ingrid Wilza Leal Bezerra, Grasiela Piuvezam, Ana Heloneida de Araújo Morais

published 12 Dec 2022

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GW-2974 and SCH-442416 modulators of tyrosine kinase and adenosine receptors can also stabilize human telomeric G-quadruplex DNA

Alaa A. Salem, Ismail A. El Haty, Mohammad A. Ghattas

published 07 Dec 2022

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Mechanism of gene network in the treatment of intracerebral hemorrhage by natural plant drugs in Lutong granules

Jie Sun, Na Li, Min Xu, Li Li, Ji Lin Chen, Yong Chen, Jian Guo Xu, Ting Hua Wang

published 28 Nov 2022

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Potential SARS-CoV-2 RdRp inhibitors of cytidine derivatives: Molecular docking, molecular dynamic simulations, ADMET, and POM analyses for the identification of pharmacophore sites

Sarkar M. A. Kawsar, Mohammed A. Hosen, Sajjad Ahmad, Youness El Bakri, Hamid Laaroussi, Taibi Ben Hadda, Faisal A. Almalki, Yasuhiro Ozeki, Souraya Goumri-Said

published 28 Nov 2022

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In-silico Investigations of quinine and quinidine as potential Inhibitors of AKR1B1 and AKR1B10: Functional and structural characterization

Syeda Abida Ejaz, Amna Saeed, Pervez Rashid Birmani, Khadijah Mohammedsalaeh Katubi, Zainab Mufarreh Elqahtani, M. S. Al-Buriahi, Rabail Ujan, Farhan Siddique, Samia ben Ahmed, Z. A. Alrowaili

published 27 Oct 2022

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Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

Hittanahallikoppal Gajendramurthy Gowtham, Mahadevamurthy Murali, Sudarshana Brijesh Singh, Chandan Shivamallu, Sushma Pradeep, C. S. Shivakumar, Satish Anandan, Anjana Thampy, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Shiva Prasad Kollur, Daniel Glossman-Mitnik

published 06 Oct 2022

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Network pharmacology study of Yishen capsules in the treatment of diabetic nephropathy

Jingai Fang, Chendan Wang, Jie Zheng, Yuxiang Liu

published 12 Sep 2022

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Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors

Afolabi J. Owoloye, Funmilayo C. Ligali, Ojochenemi A. Enejoh, Adesola Z. Musa, Oluwagbemiga Aina, Emmanuel T. Idowu, Kolapo M. Oyebola

published 26 Aug 2022

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Plant-derived compounds effectively inhibit the main protease of SARS-CoV-2: An in silico approach

Shafi Mahmud, Shamima Afrose, Suvro Biswas, Abir Nagata, Gobindo Kumar Paul, Mohasana Akter Mita, Md. Robiul Hasan, Mst. Sharmin Sultana Shimu, Shahriar Zaman, Md. Salah Uddin, Md Sayeedul Islam, Md. Abu Saleh

published 23 Aug 2022

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Combining empirical knowledge, in silico molecular docking and ADMET profiling to identify therapeutic phytochemicals from Brucea antidysentrica for acute myeloid leukemia

Lemessa Etana Bultum, Gemechu Bekele Tolossa, Doheon Lee

published 27 Jul 2022

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In-silico discovery of dual active molecule to restore synaptic wiring against autism spectrum disorder via HDAC2 and H3R inhibition

Anupam Raja, Nishant Shekhar, Harvinder Singh, Ajay Prakash, Bikash Medhi

published 25 Jul 2022

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