The publication of the Journal of Molecular Docking positively participates in disseminating the results of research and review of science and technology development conducted by lecturers and researchers, especially for the molecular docking method. This edition contains five articles.

DOI: https://doi.org/10.33084/jmd.v2i2

Published: 2022-12-31

Original Research Articles

De Novo Class of Momordicoside with Potent and Selective Tumor Cell Growth Inhibitory Activity as Pyruvate Kinase Muscle Isozyme 2 and Anti-apoptotic Myeloid Leukemia 1 Inhibitors

Tope Abraham Ibisanmi, ‪Jamiu Olaseni Aribisala, Peace Ifeoma Odjegba, Damilola Ademuyi, Ayomide Akinmusere, Faith I Ajayi
Alantolactone binds successfully with both viral proteins as well as human receptor protein and kinases that are involved in SARS-coV-2 entry and biogenesis in the cell. The entry of SARS-coV-2 depends on the binding of s-protein and plasma membrane receptor ACE-2 which is facilitated by proteases TMPRSS2 and furin. The further entry and biogenesis are proceeded by kinases AAK1 and GAK-2 as shown above and cathepsil L. Alantolactone binding energies with all the proteases, Kinases and receptors are given.

Alantolactone: A Potential Multitarget Drug candidate for Prevention of SARS-CoV-2 Cell Entry

Erum Zafar, Zainab Ahsan, Muhammad Faisal Maqbool, Aqsa Zaman, Sameena Gul, Amara Maryam, Muhammad Khan, Hafiz Abdullah Shakir, Muhammad Irfan

Phytochemical Molecules Binding with the Proteins of Mycolic Acid Synthesis Pathway of Mycobacterium tuberculosis

Rishabh Gaur, Praveen Kumar Anand

Docking and Dynamics Study of Phytochemicals as Potent Inhibitors against SARS-CoV-2 Main Protease

Palla Ramprasad, Arunkumar Babu, Suveena Sukumaran

Identification of Bioactive Molecules from Combretum micranthum as Potential Inhibitors of α-amylase through Computational Investigations

Damilola Samuel Bodun, Damilola Alex Omoboyowa, Toheeb Adewale Balogun, Abigail Osinachi Enyinnaya