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Protein interactions

Structural modelling and preventive strategy targeting of WSSV hub proteins to combat viral infection in shrimp Penaeus monodon

Tanate Panrat, Amornrat Phongdara, Kitti Wuthisathid, Watcharachai Meemetta, Kornsunee Phiwsaiya, Rapeepun Vanichviriyakit, Saengchan Senapin, Pakkakul Sangsuriya

published 29 Jul 2024

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In silico exploration of deep-sea fungal metabolites as inhibitor of Ebola and Marburg VP35 and VP40

Abdullah R. Alanzi, Mohammed F. Alajmi, Mohammed S. Al-Dosari, Mohammad K. Parvez, Moneerah J. Alqahtani

published 25 Jul 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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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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Computational evaluation of efflux pump homologues and lignans as potent inhibitors against multidrug-resistant Salmonella typhi

Iqra Shafique, Mehak Rafiq, Nosheen Fatima Rana, Farid Menaa, Fatemah Almalki, Alya Aljuaid, Sulaiman Mohammed Alnasser, Amenah S. Alotaibi, Madahiah Bint E. Masood, Tahreem Tanweer

published 25 Jun 2024

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Unrevealing the multitargeted potency of 3-1-BCMIYPPA against lung cancer structural maintenance and suppression proteins through pharmacokinetics, QM-DFT, and multiscale MD simulation studies

Mohammed Ali Alshehri, Saeed A. Asiri, Nawal Helmi, Hanadi M. Baeissa, Abdullah Hamadi, Abdulrahman Alzahrani, Rashed Mohammed Alghamdi, Misbahuddin M. Rafeeq, Zeyad M. Alharbi, Mohammad Azhar Kamal

published 21 Jun 2024

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In-silico identification of deleterious non-synonymous SNPs of TBX1 gene: Functional and structural impact towards 22q11.2DS

Maitha Almakhari, Yan Chen, Amanda Shen-Yee Kong, Danesh Moradigaravand, Kok-Song Lai, Swee-Hua Erin Lim, Jiun-Yan Loh, Sathiya Maran

published 21 Jun 2024

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Exploration of Type III effector Xanthomonas outer protein Q (XopQ) inhibitor from Picrasma quassioides as an antibacterial agent using chemoinformatics analysis

Prasanna D. Revanasiddappa, H. G. Gowtham, Chikkanna G. S., Suchithra Gangadhar, Satish A., M. Murali, Chandan Shivamallu, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Natalia Manturova, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Shiva Prasad Kollur, Kestur Nagaraj Amruthesh

published 18 Jun 2024

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A computational approach to identify phytochemicals as potential inhibitor of acetylcholinesterase: Molecular docking, ADME profiling and molecular dynamics simulations

Mahir Azmal, Md. Sahadot Hossen, Md. Naimul Haque Shohan, Rashid Taqui, Abbeha Malik, Ajit Ghosh

published 04 Jun 2024

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An integrated in-silico approach for drug target identification in human pathogen Shigella dysenteriae

Hurria Qureshi, Amina Basheer, Wasim Sajjad, Muhammad Faheem, Syed Babar Jamal

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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Computational investigation of cis-1,4-polyisoprene binding to the latex-clearing protein LcpK30

Aziana Abu Hassan, Marko Hanževački, Anca Pordea

published 15 May 2024

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The small iron-deficiency-induced protein OLIVIA and its relation to the bHLH transcription factor POPEYE

Daniela M. Lichtblau, Dibin Baby, Mather Khan, Ksenia Trofimov, Yunus Ari, Birte Schwarz, Petra Bauer

published 16 Apr 2024

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