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. 2022 Aug 22;14:878276. doi: 10.3389/fnagi.2022.878276

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Copyright © 2022 Mukerjee, Das, Jawarkar, Maitra, Das, Castrosanto, Paul, Samad, Zaki, Al-Hussain, Masand, Hasan, Bukhari, Perveen, Alghamdi, Alexiou, Kamal, Dey, Malik, Bakal, Abuzenadah, Ghosh and Md Ashraf.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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(A) MD simulation trajectory analysis of Root Mean Square Divisions (RMSD) of FDB017657 bound with 2ZHV, i.e., BACE1 150 ns time frame in triplicate displayed: R1 (replicate 1) RMSD plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (red) with control protein BACE1 (PDB I.D: 2ZHV) (light green); R2 (replicate 2) RMSD plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (dark maroon) with control protein BACE1 (PDB I.D: 2ZHV) (juniper green); R3 (replicate 3) RMSD plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (lemon yellow) with control protein BACE1 (PDB I.D: 2ZHV) (cyan). (B) MD simulation trajectory analysis of Root Mean Square Fluctuations (RMSF) of FDB017657 bound with BACE1 (PDB I.D: 2ZHV) at 150 ns time frame in triplicate displayed: R1 (replicate 1) RMSF plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (navy blue) with control protein BACE1 (PDB I.D: 2ZHV) (black); R2 (replicate 2) RMSF plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (canary yellow) with control protein BACE1 (PDB I.D: 2ZHV) (red); R3 (replicate 3) RMSF plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (gray) with control protein BACE1 (PDB I.D: 2ZHV) (purple). (C) MD simulation trajectory analysis of Radius of gyration (Rg) of FDB017657 bound with BACE1 (PDB I.D: 2ZHV) at 150 ns time frame in triplicate displayed: R1 (replicate 1) Rg plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (red) with control protein BACE1 (PDB I.D: 2ZHV) (light green); R2 (replicate 2) Rg plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (dark maroon) with control protein BACE1 (PDB I.D: 2ZHV) (juniper green); R3 (replicate 3) Rg plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (cyan) with control protein BACE1 (PDB I.D: 2ZHV) (lemon yellow). (D) MD simulation trajectory analysis of Hydrogen Bonding (H-Bonds) of FDB017657 bound with BACE1 (PDB I.D: 2ZHV) at 150 ns time frame in triplicate displayed: R1 (replicate 1) H-Bond plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (red); R2 (replicate 2) H-Bond plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (black); R3 (replicate 3) H-Bond plot of FDB017657 bound BACE1 (PDB I.D: 2ZHV) (light green).