Molecular dynamic analyses of the interaction of SARS-CoV-1 or 2 variants with various angiotensin-converting enzyme-2 species.

The transmembrane glycoprotein angiotensin-converting enzyme 2 (ACE2) is a key component of the renin-angiotensin system (RAS). It was shown to be the receptor of severe acute respiratory syndrome coronavirus 2 in the COVID-19 outbreak (SARS-COV-2). Furthermore, ACE2 aids in the transport of amino acids across the membrane. ACE2 is lost from the membrane, resulting in soluble ACE2 (sACE2). We aim to examine the structural conformation alterations between SARS-CoV-1 or 2 variants at various periods with ACE2 from various sources, particularly in the area where it interacts with the viral protein and the receptor. It is important to study the molecular dynamics of ACE2/SARS-COV RBD when the structure is available on the database. Here we analyzed the crystal structure of ACE2 from Human, Dog, Mus, Cat, and Bat ACE2 in complex with RBD from SARS-COV-1 and SARS-COV-2. The result shows, there is a variation in the type of residues, number of contact atoms and hydrogen bonds in ACE2 and RBD during the interaction interfaces. By using molecular dynamics simulation, we can measure RMSD, RMSF, SASA, Rg and the difference in the percentage of α helix and ß strand. As bat ACE2 & SARS-CoV-2 RBD found to have a high amount of ß strand compared to another structure complex, while hACE2 & SARS-CoV-1 RBD has fewer amounts of ß strand. Our study provides a deep view of the structure which is available and a summary of many works around ACE2/SARS-CoV RBD interaction.Communicated by Ramaswamy H. Sarma.

Dominance of soil moisture over aridity in explaining vegetation greenness across global drylands.

Drylands are one of the most sensitive areas to climate change. Despite being characterized by water scarcity and low precipitation, drylands support a wide range of green biodiversity and nearly 40 % of the global population. However, the climate change impacts on dryland characteristics and vegetation dynamics are debatable as the reasons remain poorly understood. Here, we use hydro-meteorological variables from ERA5 reanalysis and GIMMS-NDVI to analyze the changes in dryland aridity and vegetation greenness in the eight selected global dryland regions. The total dryland area (excluding hyperarid) has increased by 12 %, while arid, semiarid, and dry sub-humid areas have increased by 10.5 %, 8 %, and 25 %, respectively. We find a significant increase in aridity in drylands across the globe, except for South Asia. A decrease (increase) in precipitation is the major driver for a significant increase (decrease) in dryland aridity, with a notable contribution from climate warming. Despite decreasing trends in precipitation, vegetation greenness has significantly increased in most dryland regions due to increased soil moisture. Cropland expansion in Europe, Asia, and Australia resulted in the maximum increase in NDVI (Normalized Difference Vegetation Index) in dryland regions. The highest increase, with a ΔNDVI of 0.075, was observed in South Asia. The enhanced vegetation greenness observed is attributed to the expansion of croplands in recent decades, which has increased soil moisture. Overall, we show that monitoring soil moisture variability can provide a more robust explanation for vegetation greenness in the global drylands than aridity change. Moreover, human interventions of climatic alteration through land use change practices, such as cropland expansion, cannot be ignored while explaining the ecosystem dynamics of the drylands.

Stormwater reuse for water-sensitive city - Integrated analysis of urban hydrology for efficient alternatives of Amaravati city, India.

In the present study, Amaravati, a proposed city of Andhra Pradesh, India, is identified for stormwater reuse analysis and for various efficient options for reuse. Peak runoff from the entire catchment is determined for the management of stormwater using different models such as soil and water assessment tool (SWAT), stormwater management model, and intensity-duration-frequency curves by the log Pearson Type III method. Further, the bio-retention cell low-impact development option with 60% impervious area, 60% zero depression impervious area, bio-retention cell for 40% area for each sub-catchment, and the underground stormwater network system, for part of peak runoff reduction, remaining peak runoff is considered for reuse. The remaining peak runoff is proposed to be reused for irrigation purposes (option 1), and storage retention ponds as extended detention ponds (option 2). Also, in situ storage/percolation is recommended for unaccounted stormwater within or around each premise. The findings can help to propose, implement, and maintain various stormwater reuse measures and/or practices for any city.

Spin-valley Rashba monolayer laser.

Direct-bandgap transition metal dichalcogenide monolayers are appealing candidates to construct atomic-scale spin-optical light sources owing to their valley-contrasting optical selection rules. Here we report on a spin-optical monolayer laser by incorporating a WS2 monolayer into a heterostructure microcavity supporting high-Q photonic spin-valley resonances. Inspired by the creation of valley pseudo-spins in monolayers, the spin-valley modes are generated from a photonic Rashba-type spin splitting of a bound state in the continuum, which gives rise to opposite spin-polarized ±K valleys due to emergent photonic spin-orbit interaction under inversion symmetry breaking. The Rashba monolayer laser shows intrinsic spin polarizations, high spatial and temporal coherence, and inherent symmetry-enabled robustness features, enabling valley coherence in the WS2 monolayer upon arbitrary pump polarizations at room temperature. Our monolayer-integrated spin-valley microcavities open avenues for further classical and non-classical coherent spin-optical light sources exploring both electron and photon spins.

Tungsten Oxide Mediated Quasi-van der Waals Epitaxy of WS2 on Sapphire.

Conventional epitaxy plays a crucial role in current state-of-the art semiconductor technology, as it provides a path for accurate control at the atomic scale of thin films and nanostructures, to be used as the building blocks in nanoelectronics, optoelectronics, sensors, etc. Four decades ago, the terms "van der Waals" (vdW) and "quasi-vdW (Q-vdW) epitaxy" were coined to explain the oriented growth of vdW layers on 2D and 3D substrates, respectively. The major difference with conventional epitaxy is the weaker interaction between the epi-layer and the epi-substrates. Indeed, research on Q-vdW epitaxial growth of transition metal dichalcogenides (TMDCs) has been intense, with oriented growth of atomically thin semiconductors on sapphire being one of the most studied systems. Nonetheless, there are some striking and not yet understood differences in the literature regarding the orientation registry between the epi-layers and epi-substrate and the interface chemistry. Here we study the growth of WS2 via a sequential exposure of the metal and the chalcogen precursors in a metal-organic chemical vapor deposition (MOCVD) system, introducing a metal-seeding step prior to the growth. The ability to control the delivery of the precursor made it possible to study the formation of a continuous and apparently ordered WO3 mono- or few-layer at the surface of a c-plane sapphire. Such an interfacial layer is shown to strongly influence the subsequent quasi-vdW epitaxial growth of the atomically thin semiconductor layers on sapphire. Hence, here we elucidate an epitaxial growth mechanism and demonstrate the robustness of the metal-seeding approach for the oriented formation of other TMDC layers. This work may enable the rational design of vdW and quasi-vdW epitaxial growth on different material systems.

Edge-Based Two-Dimensional α-In2Se3-MoS2 Ferroelectric Field Effect Device.

Heterostructures based on two-dimensional materials offer the possibility to achieve synergistic functionalities, which otherwise remain secluded by their individual counterparts. Herein, ferroelectric polarization switching in α-In2Se3 has been utilized to engineer multilevel nonvolatile conduction states in a partially overlapping α-In2Se3-MoS2-based ferroelectric semiconducting field effect device. In particular, we demonstrate how the intercoupled ferroelectric nature of α-In2Se3 allows to nonvolatilely switch between n-i and n-i-n type junction configurations based on a novel edge state actuation mechanism, paving the way for subnanometric scale nonvolatile device miniaturization. Furthermore, the induced asymmetric polarization enables enhanced photogenerated carriers' separation, resulting in an extremely high photoresponse of ∼1275 A/W in the visible range and strong nonvolatile modulation of the bright A- and B- excitonic emission channels in the overlaying MoS2 monolayer. Our results show significant potential to harness the switchable polarization in partially overlapping α-In2Se3-MoS2 based FeFETs to engineer multimodal, nonvolatile nanoscale electronic and optoelectronic devices.

In silico screening and covalent binding of phytochemicals of Ocimum sanctum against SARS-CoV-2 (COVID 19) main protease.

Coronavirus disease (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has compelled the scientific community to search for an effective drug that can cure or a vaccine that can prevent the disease. Alternatively, symptomatic treatment and traditional immunity boosters are prescribed. Holy Tulsi (Ocimum sanctum) has been known as an ancient remedy for cure of common cold and respiratory ailment. Several reports have come on virtual screening of phytochemicals including those of Tulsi against various enzymes of the virus. We undertook in silico analysis of the ethanol extracted phytochemicals of Tulsi as inhibitors of SARS-CoV-2 (2019-nCoV) main protease with an approach to look into the possibility of covalent ligand binding with the catalytic residue Cys145, which makes the report unique. The results suggest that the flavonoids and polyphenolic compounds of Tulsi, have potential to covalently bind to the catalytic residue Cys145 of main protease and irreversibly inhibit the viral enzyme. Luteolin-7-O-glucuronide is specially considered for its optimum properties, namely, low toxicity (LD50 5000 mg/kg body weight), high drug-likeness score (0.71), the active site binding free energy (ΔGbind) -19.19 kcal/mol by GBSA method and covalent binding energy -24.23 kcal/mol. Further experimental validations are required to establish the theoretical findings.Communicated by Ramaswamy H. Sarma.

Seawater intrusion decreases the metal toxicity but increases the ecological risk and degree of treatment for coastal groundwater: An Indian perspective.

Contaminant vulnerability in the critical zones like groundwater (GW)-seawater (SW) continuum along the entire Gujarat coast was investigated for the first time through an extensive water monitoring survey. The prime focus of the study was to evaluate whether or not: i) seawater intrusion induced metal load translates to toxicity; ii) in the coastal groundwater, metal distribution follows the pattern of other geogenic and anthropogenic contaminants like NO3- and F-; and iii) what future lies ahead pertaining to metal fate in association with saturation conditions of the coastal aquifers. The spatial distribution of contaminants depicts that the Gulf of Khambhat area is highly contaminated. Ecological risk assessment (ERA) indicates that the Gujarat coast is experiencing a high ecological risk compared to the southeast coast of India. Investigation results revealed that metals, pH, NO3, and CO3 are more vulnerable at the SW-GW mixing interface. An increase in pH is reflected in fewer ionic species of metals in the GW. Salinity ingress due to seawater intrusion (SWI) reduces the toxicities of all trace metals except Cu, attributed to the increase of Ca in GW, leading to dissociation of CuCO3. Reactive species are dominant for Zn and Cd; and M-CO3 ligands are dominant for Cu and Pb owing to the undersaturation of dolomite and calcite in the aquifer system. SWI tends to increase the metal load but the toxicity of metals varies with the density of industries, anthropogenic activities, changes in the mixing-induced saturation conditions, and intensive salt production across the coast. Multivariate analysis confirmed that the hydrogeochemical processes change due to GW-SW mixing and dictates over natural weathering. The ecological risk index (ERI) for the Arabian sea is experiencing moderate (300 ≥ ERI>150) to high ecological risk (ERI >600). Children population is likely to encounter a high health risk through ingestion and dermal exposure than adults. Overall, the study emphasizes the complexity of toxicity-related health impacts on coastal communities and suggests the dire need for frequent water monitoring along the coastal areas for quick realization of sustainable development goals.

Computational studies on potential new anti-Covid-19 agents with a multi-target mode of action.

A compound that could inhibit multiple targets associated with SARS-CoV-2 infection would prove to be a drug of choice against the virus. Human receptor-ACE2, receptor binding domain (RBD) of SARS-CoV-2 S-protein, Papain-like protein of SARS-CoV-2 (PLpro), reverse transcriptase of SARS-CoV-2 (RdRp) were chosen for in silico study. A set of previously synthesized compounds (1-5) were docked into the active sites of the targets. Based on the docking score, ligand efficiency, binding free energy, and dissociation constants for a definite conformational position of the ligand, inhibitory potentials of the compounds were measured. The stability of the protein-ligand (P-L) complex was validated in silico by using molecular dynamics simulations using the YASARA suit. Moreover, the pharmacokinetic properties, FMO and NBO analysis were performed for ranking the potentiality of the compounds as drug. The geometry optimizations and electronic structures were investigated using DFT. As per the study, compound-5 has the best binding affinity against all four targets. Moreover, compounds 1, 3 and 5 are less toxic and can be considered for oral consumption.

In Silico and In Vitro Evaluations of Fluorophoric Thiazolo-[2,3-b]quinazolinones as Anti-cancer Agents Targeting EGFR-TKD.

Epidermal growth factor receptor tyrosine kinase domain (EGFR-TKD) plays a pivotal role in cellular signaling, growth, and metabolism. The EGFR-TKD is highly expressed in cancer cells and was endorsed as a therapeutic target for cancer management to overcome metastasis, cell proliferation, and angiogenesis. The novel thiazolo-[2,3-b]quinazolinones series were strategically developed by microwave-assisted organic synthesis and multi dominos reactions aimed to identify the potent thiazolo-[2,3-b]quinazolinone inhibitor against EGFR-TKD. This study explores the binding stability and binding strength of newly developed series via molecular docking, molecular dynamics simulation, and MM/PBSA and MM/GBSA calculations. The binding interaction was observed to be through the functional groups on aryl substituents at positions 3 and 5 of the thiazolo-[2, 3-b]quinazolinone scaffold. The methyl substituents at position 8 of the ligands had prominent hydrophobic interactions corroborating their bindings similar to the reference FDA-approved drug erlotinib in the active site. ADMET predictions reveal that derivatives 5ab, 5aq, and 5bq are drug-like and may be effective in in vitro study. Molecular dynamics simulation for 100 ns of docked complexes revealed their stability at the atomistic level. The ΔGbinding of thiazolo-[2,3-b]quinazolinone was found to be 5ab - 22.45, 5aq - 22.23, and 5bq - 20.76 similar to standard drug, and erlotinib - 24.11 kcal/mol was determined by MM/GBSA method. Furthermore, the anti-proliferative activity of leads of thiazolo-[2,3-b]quinazolinones (n = 3) was studied against breast cancer cell line (MCF-7) and non-small lung carcinoma cell line (H-1299). The highest inhibitions in cell proliferation were shown by 5bq derivatives, and the IC50 was found to be 6.5 ± 0.67 µM against MCF-7 and 14.8 µM against H-1299. The noscapine was also taken as a positive control and showed IC50 at higher concentrations 37 ± 1 against MCF-7 and 46.5 ± 1.2 against H-1299.

Urban stormwater management for sustainable and resilient measures and practices: a review.

Stormwater drainage in urban areas has become a challenge due to the rapid and random growth of urban areas, removal of vegetation, reduction in the effectiveness of drainage infrastructure, and climate change. Sustainable Urban Drainage Systems (SUDS), Low Impact Development (LID), Best Management Practices (BMP), Water Sensitive Urban Design (WSUD) and the Sponge City Programme (SCP) are various aspects for urban stormwater management in a few parts of the world. Urban hydrology plays a vital role in the urban stormwater management system. However, optimal results can only be possible when the combined effect of climate change, land use patterns, reuse, treatment, ecology, and societal aspects are considered. There is a need to provide sustainable and resilient urban drainage systems to manage stormwater more efficiently. The present review has thoroughly discussed various features related to urban stormwater management, highlighted key drivers, identified knowledge gaps in each of the measures and/or practices, recommended future research needs of urban stormwater management to become sustainable and resilient. Integrated modelling approaches considering various key drivers including reuse and real time governance enables stormwater management to be sustainable and resilient in urban environments.

Bright excitonic multiplexing mediated by dark exciton transition in two-dimensional TMDCs at room temperature.

2D-semiconductors with strong light-matter interaction are attractive materials for integrated and tunable optical devices. Here, we demonstrate room-temperature wavelength multiplexing of the two-primary bright excitonic channels (Ab-, Bb-) in monolayer transition metal dichalcogenides (TMDs) arising from a dark exciton mediated transition. We present how tuning dark excitons via an out-of-plane electric field cedes the system equilibrium from one excitonic channel to the other, encoding the field polarization into wavelength information. In addition, we demonstrate how such exciton multiplexing is dictated by thermal-scattering by performing temperature dependent photoluminescence measurements. Finally, we demonstrate experimentally and theoretically how excitonic mixing can explain preferable decay through dark states in MoX2 in comparison with WX2 monolayers. Such field polarization-based manipulation of excitonic transitions can pave the way for novel photonic device architectures.

Monte-Carlo method-based QSAR model to discover phytochemical urease inhibitors using SMILES and GRAPH descriptors.

Urease inhibitors are known to play a vital role in the field of medicine as well as agriculture. Special attention is attributed to the development of novel urease inhibitors with a view to treat the Helicobacter pylori infection. Amongst a number of urease inhibitors, a large number of molecules fail in vivo and in clinical trials due to their hydrolytic instability and toxicity profile. The search for potential inhibitors may require screening of large and diverse databases of small molecules and to design novel molecules. We developed a Monte-Carlo method-based QSAR model to predict urease inhibiting potency of molecules using SMILES and GRAPH descriptors on an existing diverse database of urease inhibitors. The QSAR model satisfies all the statistical parameters required for acceptance as a good model. The model is applied to identify urease inhibitors among the wide range of compounds in the phytochemical database, NPACT, as a test case. We combine the ligand-based and structure-based drug discovery methods to improve the accuracy of the prediction. The method predicts pIC50 and estimates docking score of compounds in the database. The method may be applied to any other database or compounds designed in silico to discover novel drugs targeting urease.Communicated by Ramaswamy H. Sarma.

Salinity and temperature profiling for the submarine groundwater discharge simulations: Quantification through heat and solute transport model.

Developed coastal regions are the hotspots for contaminated groundwater discharge, affecting sensitive marine ecosystems. The present study aims to identify submarine groundwater discharge (SGD) locations and quantify the contaminant load reaching to the western coast of India (Gujarat coast) using stable isotopes, seepage meter, heat and solute transport model. The coastal aquifers are highly enriched in trace metals due to various active natural processes and anthropogenic activities across the coast. Terrestrial and recirculated SGD was a significant contributor to flow and metal load, which ranged from 1.04 to 181.1 m3.year-1 and 0-77.41 kg.year-1, respectively. The highest estimated SGD in the Gujarat coast was relatively less than the SGD reported in the Bay of Bengal and comparable to the South Chennai coast. The order of metal flux found in the study was Zn > Fe > Cr > Pb > Ni > Cu > Mn, whereas the highest flux of Zn (77.41 kg. year-1) was reported at Fansa beach, which was 7x Fe-flux and 45 x Cr-flux, respectively. Higher micronutrients (Fe and Zn) load in the southern coast leads to increased vulnerability of eutrophication, algal blooms and biotic ligand formation in aquatic species. This enrichment of micronutrients in the coastal ecosystem was evident by the growth of seaweeds on the seabed at SGD identified locations.

Effectiveness of the BBV-152 and AZD1222 vaccines among adult patients hospitalized in tertiary hospitals in Odisha with symptomatic respiratory diseases: A test-negative case-control study.

Two vaccines, namely BBV-152 (COVAXIN®) and AZD1222 (COVISHIELD™), were deployed against SARS-CoV-2 in India from January 16, 2021. Frontline health care workers were vaccinated first, followed by the adult population. However, limited data on vaccine effectiveness are available for the population of India. Therefore, we aimed to evaluate the effectiveness of two doses of each of these two common vaccines against COVID-19 infection among hospitalized patients with pulmonary conditions. We adopted a test-negative case-control design and recruited a sample of adults who were admitted to one of six tertiary care hospitals in Odisha. All participants were hospitalized patients with COVID-19-like pulmonary signs and symptoms. Participants who tested positive for SARS CoV-2 via RT-PCR were treated as cases, and those who tested negative were treated as controls. Logistic regression, adjusted for participants' age, sex, and number of comorbidities, was used to calculate the effectiveness of the two vaccines, using the formula: 100*(1 - adjusted odds ratio). Between March and July of 2021, data were collected from 1,614 eligible adults (864 cases and 750 controls). Among all participants, 9.7% had received two doses of one of the two COVID-19 vaccines. Vaccine effectiveness was 74.0% (50.5%-86.0%) for two doses of BBV-152 and 79.0% (65.4%-87.2%) for two doses of AZD1222. Thus, two doses of either BBV-152 or AZD1222 nCoV-19 vaccine were found to be substantially effective in protecting against COVID-19-related infection.

Unveiling the extent of salinization to delineate the potential submarine groundwater discharge zones along the North-western coast of India.

The North-West coast of India was notable for the urbanization and semiarid climate, particularly the Gujarat coastal region which was facing water crises and aquifer salinization issue. Under the light of these critical issues, the present study investigates the sources of aquifer salinization and probable location of submarine groundwater discharge (SGD) using an integrated approach of major ion chemistry, statistical techniques, and isotopic signature of groundwater (GW). The evolution of GW reveals that water facies changes from Ca2+-Mg2+-Cl- to Na+-Cl type from the south Gujarat towards the Gulf of Khambhat. Log-normal distribution of Cl- and NO3- divulges that different pollution sources influence the GW quality. Statistical findings supplemented with Isotopic signatures, ionic ratios and cross plots identified four classes of GW, which varies with degree of anthropogenic and seawater influences. Results suggested that seawater intrusion heavily influences 42% of the total GW samples, whereas 58% samples showed the probability of SGD. The study recommends the feasible locations of check dams as a remedial measure for controlling the salinization of coastal aquifer.

Delineation of submarine groundwater discharge and seawater intrusion zones using anomalies in the field water quality parameters, groundwater level fluctuation and sea surface temperature along the Gujarat coast of India.

Nature mediated processes like seawater intrusion (SWI) and its complementary processes like submarine groundwater discharge (SGD) often cause severe water stress on the coastal water resources worldwide. The present work attempts to delineate the SWI and SGD zones along the North-Western coast of India (constituting the entire coastline of Gujarat) which is currently facing severe water crises due to the freshwater salinization and water loss through the coastal aquifer system. In the present work site-specific water characteristics and groundwater level were used as a proxy for identifying the probable zones of SWI and SGD. For the delineation purpose, we have collected 540 water samples distanced at 5-10 km (seawater, porewater and groundwater; 180 each) from the entire coastline of Gujarat. Further, a three-tier validation system has been adopted for delineating the SWI and SGD zones followed by the physical verification of the locations through the integration of (i) Groundwater fluctuation dynamic, (ii) MODIS derived sea surface temperature (SST) anomaly, and (iii) Electrical conductivity (EC) based gradient mapping. The study has identified 9 out of 14 districts being vulnerable to SWI, whereas the remaining five districts from south Gujarat and the Saurashtra coast are suspectable for SGD. The present work will act as a preliminary basis for formulating a framework for the detailed investigation of the mixing process along the coast.

Modulating the Optoelectronic Properties of MoS2 by Highly Oriented Dipole-Generating Monolayers.

The noncovalent functionalization of two-dimensional materials (2DMs) with bespoke organic molecules is of central importance for future nanoscale electronic devices. Of particular interest is the incorporation of molecular functionalities that can modulate the physicochemical properties of the 2DMs via noninvasive external stimuli. In this study, we present the reversible modulation of the photoluminescence, spectroscopic properties (Raman), and charge transport characteristics of molybdenum disulfide (MoS2)-based devices via photoisomerization of a self-assembled monolayer of azobenzene-modified triazatriangulene molecules. The observed (opto)electronic modulations are explained by the n-type doping of the MoS2 lattice induced by the photoisomerization of the highly ordered azobenzene monolayer. This novel behavior could have profound effects on future composite 2DM-based (opto)electronics.