MD study to understand the effect of T68A/N126Y mutations on CVB3 3C protease


One of the first paper which described the effect of T68A/N126Y double mutations got accepted recently in Molecular Biosystems. The paper entitled “Effect of T68A/N126Y mutations on conformational and ligand binding landscape of Coxsackievirus B3 3C protease” will hopefully provide some critical insights into molecular mechanism of mutations which affects drug design towards Coxsackievirus B3 3C protease.

New Review on Computational Perspective on Hsp90 is now available


Our new review which just got published with Chemical Biology and Drug Design (Impact factor: 2.5) highlights an updated account of computational works on Hsp90 and future prospective.

New review on Chikungunya inhibitors from Natural Sources


One of our new review entitled “Chikungunya Virus (CHIKV) Inhibitors from Natural Sources: A Medicinal Chemistry Perspective accepted recently in Journal of Natural Medicines (Impact factor: 1.447). This review highlights all current efforts to identify novel CHIKV inhibitors from natural resources.

New Review on Plasmepsin II

graphical_abstractOur new review on current progress current progress in structural biology & medicinal chemistry of Plasmepsin-II and its inhibitors has been accepted in European Journal of Medicinal Chemistry (Impact Factor: 3.43). The review entitled ” New paradigm of an old target: an update on structural biology and current progress in drug design towards Plasmepsin II”is also the paper of Nirnoy Dan who is currently pursuing his B.Pharm from Birla Institute of Technology, Mesra, India.

New manuscript accepted in Journal of Biomolecular Structure & Dynamics

graphical_abstract_pr20One of our new manuscript which deals with effect of PR20 mutations on flap movement as well as conformational dynamics of apo and bound conformations of HIV-1 Protease is accepted in Journal of Biomolecular Structure and Dynamics (Impact Factor: 2.98). We hope it will comprehensively highlight the effect of PR20 mutations from biophysical perspective.

New article accepted in Cell Biochemistry and Biophysics

steric_conflictOur new article entitled “Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine: Insight from Multiple Molecular Dynamics Simulations” accepted recently in Cell Biochemistry and Biophysics which unveils the HIV-1 reverse transcriptase’s mechanism of resistance to lamivudine due to M184I mutation. A multiple molecular dynamics simulation approach was employed in this regard to understand the biophysics.

Reference: Moonsamy S., Bhakat S., Walker R.C. and Soliman M.E. (2015) Single Active Site Mutation Causes Serious Resistance of HIV Reverse Transcriptase to Lamivudine: Insight from Multiple Molecular Dynamics Simulations, Cell Biochemistry and Biophysics, Accepted.

New Review on Covalent Docking

One of our new review entitled “Theory and Applications of Covalent Docking in Drug Discovery: Merits and Pitfalls” is published recently in the Special Issue Molecular Docking in Drug Design of the journal Molecules [LINK]


Reference: Khumalo H, Bhakat S, Soliman M.E. (2015) Covalent Molecular Docking in Drug Design: Merits and Pitfalls, Molecules, 20, 1984-2000 [LINK]