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Molecular docking

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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Identification of potential anti-tumor targets and mechanisms of HuaChanSu injection using network pharmacology and cytological experiments in Breast cancer

Zetian Yang, Yifan Wang, Shuicai Huang, Yi Geng, Zejuan Yang, Zhenhuai Yang

published 16 May 2024

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The molecular interaction of six single-stranded DNA aptamers to cardiac troponin I revealed by docking and molecular dynamics simulation

Bejo Ropii, Maulidwina Bethasari, Isa Anshori, Allya Paramita Koesoema, Wervyan Shalannanda, Ardianto Satriawan, Casi Setianingsih, Mohammad Rizki Akbar, Reza Aditama, Fahmi Fahmi, Erwin Sutanto, Muhammad Yazid, Muhammad Aziz

published 15 May 2024

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Investigating the potential of Juglans regia phytoconstituents for the treatment of cervical cancer utilizing network biology and molecular docking approach

Riya Dua, Tulika Bhardwaj, Irshad Ahmad, Pallavi Somvanshi

published 16 Apr 2024

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Exploration of hypoglycemic peptides from porcine collagen based on network pharmacology and molecular docking

Fating Zhou, Di Li, Yakun Hou, Zhihui Cong, Kaifeng Li, Xin Gu, Guosheng Xiao

published 12 Mar 2024

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Assessing the efficacy of cinnamon compounds against H. pylori through molecular docking, MD Simulations and ADMET analyses

Muhammad Farhan Sarwar, Afnan Zahra, Mudassar Fareed Awan, Sajed Ali, Muhammad Shafiq, Khursheed Muzammil

published 11 Mar 2024

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