Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of...
Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of...
Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of...
Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of...
Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news

Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Chem Phys. 2023 Sep 1;573:111995. doi: 10.1016/j.chemphys.2023.111995. Epub 2023 Jun 14.ABSTRACTAmong the variants of SARS-CoV-2, some are more infectious than the Wild-type. Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there is a need for candidate drug molecules that can potently bind with all the variants. We have adopted a strategy combining virtual screening, molecular docking followed by rigorous sampling by metadynamics simulations to find candidate molecules. From our results we found four highly potent drug candidates that can bind to the Spike-RBD of all the variants of...
Source: Chemical Physics - June 21, 2023 Category: Chemistry Authors: Nabanita Mandal Soumya Lipsa Rath Source Type: news