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.

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.

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.

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 WS 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.

Edge-Based Two-Dimensional α-InSe-MoS 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-InSe has been utilized to engineer multilevel nonvolatile conduction states in a partially overlapping α-InSe-MoS-based ferroelectric semiconducting field effect device. In particular, we demonstrate how the intercoupled ferroelectric nature of α-InSe allows to nonvolatilely switch between - and -- type junction configurations based on a novel edge state actuation mechanism, paving the way for subnanometric scale nonvolatile device miniaturization.

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 NO- 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.

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 (-) were docked into the active sites of the targets.

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.

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.

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.

screening and covalent binding of phytochemicals of 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 () has been known as an ancient remedy for cure of common cold and respiratory ailment.

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 Ca-Mg-Cl to Na-Cl type from the south Gujarat towards the Gulf of Khambhat.

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.

Modulating the Optoelectronic Properties of MoS 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 (MoS)-based devices via photoisomerization of a self-assembled monolayer of azobenzene-modified triazatriangulene molecules.

Maskless Device Fabrication and Laser-Induced Doping in MoS Field Effect Transistors Using a Thermally Activated Cyclic Polyphthalaldehyde Resist.

We present a novel maskless device fabrication technique for rapid prototyping of two-dimensional (2D)-based electronic materials. The technique is based on a thermally activated and self-developed cyclic polyphthalaldehyde (c-PPA) resist using a commercial Raman system and 532 nm laser illumination. Following the successful customization of electrodes to form field effect transistors based on MoS monolayers, the laser-induced electronic doping of areas beneath the metal contacts that were exposed during lithography was investigated using both surface potential mapping and device characterization.

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 infection. Amongst a number of urease inhibitors, a large number of molecules fail and in clinical trials due to their hydrolytic instability and toxicity profile.

Growth-Etch Metal-Organic Chemical Vapor Deposition Approach of WS Atomic Layers.

Metal-organic chemical vapor deposition (MOCVD) is one of the main methodologies used for thin-film fabrication in the semiconductor industry today and is considered one of the most promising routes to achieve large-scale and high-quality 2D transition metal dichalcogenides (TMDCs). However, if special measures are not taken, MOCVD suffers from some serious drawbacks, such as small domain size and carbon contamination, resulting in poor optical and crystal quality, which may inhibit its implementation for the large-scale fabrication of atomic-thin semiconductors. Here we present a growth-etch MOCVD (GE-MOCVD) methodology, in which a small amount of water vapor is introduced during the growth, while the precursors are delivered in pulses.

Scalable Integration of Coplanar Heterojunction Monolithic Devices on Two-Dimensional InSe.

The formation of lateral heterojunction arrays within two-dimensional (2D) crystals is an essential step to realize high-density, ultrathin electro-optical integrated circuits, although the assembling of such structures remains elusive. Here we demonstrated a rapid, scalable, and site-specific integration of lateral 2D heterojunction arrays using few-layer indium selenide (InSe). We use a scanning laser probe to locally convert InSe into InO, which shows a significant increase in carrier mobility and transforms the metal-semiconductor junctions from Schottky to ohmic type.

Structure-based Discovery of Narirutin as a Shikimate kinase Inhibitor with Anti-tubercular Potency.

Background: Shikimate pathway is essential for tubercular bacillus but it is absent in mammals. Therefore, Shikimate kinase and other enzymes in the pathway are potential targets for the development of novel anti-tuberculosis drugs.

Objective: In the present study, Shikimate kinase is selected as the target for in silico screening of phytochemicals with an aim to discover a novel herbal drug against Mycobacterium tuberculosis (Mtb).

Dehydration induced loss of photosynthesis in Arabidopsis leaves during senescence is accompanied by the reversible enhancement in the activity of cell wall β-glucosidase.

The physiology of loss of photosynthetic production of sugar and the consequent cellular sugar reprogramming during senescence of leaves experiencing environmental stress largely remains unclear. We have shown that leaf senescence in Arabidopsis thaliana causes a significant reduction in the rate of oxygen evolution and net photosynthetic rate (Pn). The decline in photosynthesis is further aggravated by dehydration.

Damage of photosynthetic apparatus in the senescing basal leaf of Arabidopsis thaliana: a plausible mechanism of inactivation of reaction center II.

Significant decline in oxygen evolution and DCPIP photoreduction and a marginal restoration of the later with DPC as an electron donor suggest the inactivation of reaction center of photosystem II. The declines in the height of thermoluminescence bands support the view and the damage of reaction center II could be central to the senescence process in Arabidopsis leaves. The enhancement in the number of reduced quinones, signifying a loss in redox homeostasis in the electron transport chain between photosystem II and I leads to the creation of an energy imbalance.

A molecular model of artificial photosynthesis: Mn-Ca binuclear complex for photosynthetic oxidation of water.

The redox active component of oxygenic photosynthetic reaction center II contains metal cluster Mn4-Ca, where two H2O are oxidized to O2 and four H+ ions are liberated. A binuclear Mn-Ca metal center binding one substrate H2O on each ion is proposed to be the minimal unit of the redox center. A model for the water oxidizing metal cluster is built with molecular modeling software (HyperChem 8.