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<p>The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a pandemic which not only created a situation of dealing with public health emergency but also triggered the financial crisis of international concern. The current situation demands rapid, convenient and reliable diagnosis of the disease to downregulate its spread. Primary method of diagnosis presently being used, such as nucleic acid testing (RT-PCR), CT scans etc. involve time-consuming advanced machinery for imaging/ RNA replication and highly skilled technicians which could be only done in a laboratory set-up. A rapid, simple yet selective naked eye detection methodology that does not require any advanced instrumental techniques is highly desirable. </p> <p>In this study, we report computational results which could form the basis of a simple and rapid strategy for the detection of SARS-Cov-2 using peptide (screened from angiotensin-converting enzyme 2 (ACE2) receptor of host cell) functionalized gold nanoparticles (GNPs). This is based on the preferential binding of viral spike (S) protein to ACE2 receptor situated on the surface of the host cell membrane by which the virus gains access to the host cell. The interaction of peptide coated GNPs with spike protein has been investigated using coarse grained molecular dynamic simulations. The potential of mean force calculation of spike protein confirmed strong binding between peptide and receptor binding domain (RBD) of spike protein. The results presented here demonstrate the potential of this peptide coated GNPs-based system in the development of convenient sensors for the clinical diagnosis. </p>

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<p>The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused a pandemic which not only created a situation of dealing with public health emergency but also triggered the financial crisis of international concern. The current situation demands rapid, convenient and reliable diagnosis of the disease to downregulate its spread. Primary method of diagnosis presently being used, such as nucleic acid testing (RT-PCR), CT scans etc. involve time-consuming advanced machinery for imaging/ RNA replication and highly skilled technicians which could be only done in a laboratory set-up. A rapid, simple yet selective naked eye detection methodology that does not require any advanced instrumental techniques is highly desirable. </p> <p>In this study, we report computational results which could form the basis of a simple and rapid strategy for the detection of SARS-Cov-2 using peptide (screened from angiotensin-converting enzyme 2 (ACE2) receptor of host cell) functionalized gold nanoparticles (GNPs). This is based on the preferential binding of viral spike (S) protein to ACE2 receptor situated on the surface of the host cell membrane by which the virus gains access to the host cell. The interaction of peptide coated GNPs with spike protein has been investigated using coarse grained molecular dynamic simulations. The potential of mean force calculation of spike protein confirmed strong binding between peptide and receptor binding domain (RBD) of spike protein. The results presented here demonstrate the potential of this peptide coated GNPs-based system in the development of convenient sensors for the clinical diagnosis. </p>

The outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has necessitated the development of a rapid, simple yet selective naked-eye detection methodology that does not require any advanced instrumental techniques. In this study, we report our computational findings on the detection of SARS-CoV-2 using peptide- functionalized gold nanoparticles (GNPs). The peptide has been screened from angiotensin-converting enzyme 2 (ACE2) receptor situated on the surface of the host cell membrane which interacts with the spike protein of SARS-CoV-2, resulting entry of the virus into the host cell. As a result, the peptide-functionalized GNPs possess excellent affinity towards the spikes of SARS-CoV-2 and readily get aggregated once exposed to SARS-CoV-2 antigen or virus. The stability of the peptides on the surface of GNPs and their interaction with the spike protein of the virus have been investigated using coarse-grained molecular dynamic simulations. The potential of mean force calculation of spike protein confirmed strong binding between peptide and receptor-binding domain (RBD) of spike protein. Our in silico results demonstrate the potential of the peptide-functionalized GNPs in the development of simple and rapid colorimetric biosensors for clinical diagnosis. Supplementary Information The online version contains supplementary material available at 10.1007/s00894-022-05184-x.

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Accurate in-silico models of human skin are required to obtain the uptake/release of molecules across the skin layers to supplement the in-vivo/in-vitro experiments for faster development/testing of cosmetics and drugs. We aim to develop an in-silico skin permeation model by extending the multiscale modeling framework developed earlier for skin’s top layer to deeper layer and compared the outcomes with in-vitro experimental permeation data of 43 cosmetic-relevant molecules across human skin. In this study, we have extended a multiscale modeling framework, with realistic heterogeneous stratum corneum (SC) comprising of network of permeable lipids and corneocytes, followed by homogeneous viable epidermis and dermis. The diffusion coefficients of molecules in lipid layer were determined using molecular dynamics simulations, whereas the diffusion coefficients in other layers and all the partition coefficients were calculated from correlations reported in literature. These parameters were then used in the macroscopic models to predict the release profiles of drugs through the deeper skin layers. The obtained release profiles were in good agreement with available experimental data for most of the molecules. The reported model could provide insight into cosmetics/drugs skin permeation and act as a time-saving and efficient guiding tool for performing targeted experiments