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Molecular docking

Network analysis retrieving bioactive compounds from Spirulina (Arthrospira platensis) and their targets related to systemic lupus erythematosus

Amnart Chaiprasert, Ping Han, Teeraphan Laomettachit, Marasri Ruengjitchatchawalya

published 29 Aug 2024

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Unveiling the anti-obesity potential of Kemuning (Murraya paniculata): A network pharmacology approach

Rizka Fatriani, Firda Agustin Kartika Pratiwi, Annisa Annisa, Dewi Anggraini Septaningsih, Sandra Arifin Aziz, Isnatin Miladiyah, Siska Andrina Kusumastuti, Mochammad Arfin Fardiansyah Nasution, Donny Ramadhan, Wisnu Ananta Kusuma

published 29 Aug 2024

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Unveiling the potential of phytochemicals to inhibit nuclear receptor binding SET domain protein 2 for cancer: Pharmacophore screening, molecular docking, ADME properties, and molecular dynamics simulation investigations

Gamal A. Mohamed, Hossam M. Abdallah, Ikhlas A. Sindi, Sabrin R. M. Ibrahim, Abdulrahim A. Alzain

published 20 Aug 2024

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Novel coumarin-6-sulfonamide-chalcone hybrids as glutathione transferase P1-1 inhibitors

Ahmed Sabt, Stefanos Kitsos, Manal S. Ebaid, Veronika Furlan, Panagiota D. Pantiora, Magdalini Tsolka, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Nikolaos Angelis, Ourania E. Tsitsilonis, Anastassios C. Papageorgiou, Urban Bren, Nikolaos E. Labrou

published 14 Aug 2024

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Elucidating the inhibitory mechanism of Zika virus NS2B-NS3 protease with dipeptide inhibitors: Insights from molecular docking and molecular dynamics simulations

Shahid Ullah, Farhan Ullah, Wajeeha Rahman, Anees Ullah, Sultan Haider, Cao Yueguang

published 08 Aug 2024

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Exploring the most promising anti ‐ Depressant drug targeting Microtubule Affinity Receptor Kinase 4 involved in Alzheimer’s Disease through molecular docking and molecular dynamics simulation

S. Rehan Ahmad, Md. Zeyaullah, Abdullah M. AlShahrani, Mohammad Suhail Khan, Khursheed Muzammil, Faheem Ahmed, Adam Dawria, Ali Mohieldin, Haroon Ali, Abdelrhman A. G. Altijani

published 25 Jul 2024

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Quadruplex-duplex junction in LTR-III: A molecular insight into the complexes with BMH-21, namitecan and doxorubicin

Stefania Mazzini, Gigliola Borgonovo, Salvatore Princiotto, Roberto Artali, Loana Musso, Anna Aviñó, Ramon Eritja, Raimundo Gargallo, Sabrina Dallavalle

published 24 Jul 2024

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Identification of potent inhibitors of HDAC2 from herbal products for the treatment of colon cancer: Molecular docking, molecular dynamics simulation, MM/GBSA calculations, DFT studies, and pharmacokinetic analysis

Madan Khanal, Arjun Acharya, Rajesh Maharjan, Kalpana Gyawali, Rameshwar Adhikari, Deependra Das Mulmi, Tika Ram Lamichhane, Hari Prasad Lamichhane

published 22 Jul 2024

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In-silico discovery of common molecular signatures for which SARS-CoV-2 infections and lung diseases stimulate each other, and drug repurposing

Muhammad Habibulla Alamin, Md. Matiur Rahaman, Farzana Ferdousi, Arnob Sarker, Md. Ahad Ali, Md. Bayazid Hossen, Bandhan Sarker, Nishith Kumar, Md. Nurul Haque Mollah

published 18 Jul 2024

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Network pharmacology and molecular-docking-based strategy to explore the potential mechanism of salidroside-inhibited oxidative stress in retinal ganglion cell

Peng Zhang, Hongxin Zhao, Xiangping Xia, Hua Xiao, Chong Han, Zhibo You, Junjie Wang, Fang Cao

published 05 Jul 2024

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Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics predictions

Saudatu Chinade Ja’afaru, Adamu Uzairu, Imren Bayil, Muhammed Sani Sallau, George Iloegbulam Ndukwe, Muhammad Tukur Ibrahim, Abu Tayab Moin, A. K. M. Moniruzzaman Mollah, Nurul Absar

published 26 Jun 2024

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LSTM-driven drug design using SELFIES for target-focused de novo generation of HIV-1 protease inhibitor candidates for AIDS treatment

M. Taleb Albrijawi, Reda Alhajj

published 21 Jun 2024

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Atomistic description of the OCTN1 recognition mechanism via in silico methods

Omar Ben Mariem, Luca Palazzolo, Beatrice Torre, Yao Wei, Davide Bianchi, Uliano Guerrini, Tommaso Laurenzi, Simona Saporiti, Emma De Fabiani, Lorena Pochini, Cesare Indiveri, Ivano Eberini

published 03 Jun 2024

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