An integrated buoy-satellite based coastal water quality nowcasting system: India's pioneering efforts towards addressing UN ocean decade challenges.

The Indian coastal waters are stressed due to a multitude of factors, such as the discharge of industrial effluents, urbanization (municipal sewage), agricultural runoff, and river discharge. The coastal waters along the eastern and western seaboard of India exhibit contrasting characteristics in terms of seasonality, the magnitude of river influx, circulation pattern, and degree of anthropogenic activity. Therefore, understanding these processes and forecasting their occurrence is highly necessary to secure the health of coastal waters, habitats, marine resources, and the safety of tourists. This article introduces an integrated buoy-satellite based Water Quality Nowcasting System (WQNS) to address the unique challenges of water quality monitoring in Indian coastal waters and to boost the regional blue economy. The Indian National Centre for Ocean Information Services (INCOIS) has launched a first-of-its-kind WQNS, and positioned the buoys at two important locations along the east (Visakhapatnam) and west (Kochi) coast of India, covering a range of environmental conditions and tourist-intensive zones. These buoys are equipped with different physical-biogeochemical sensors, data telemetry systems, and integration with satellite-based observations for real-time data transmission to land. The sensors onboard these buoys continuously measure 22 water quality parameters, including surface current (speed and direction), salinity, temperature, pH, dissolved oxygen, phycocyanin, phycoerythrin, Coloured Dissolved Organic Matter, chlorophyll-a, turbidity, dissolved methane, hydrocarbon (crude and refined), scattering, pCO2 (water and air), and inorganic macronutrients (nitrite, nitrate, ammonium, phosphate, silicate). This real-time data is transmitted to a central processing facility at INCOIS, and after necessary quality control, the data is disseminated through the INCOIS website. Preliminary results from the WQNS show promising outcomes, including the short-term changes in the water column oxic and hypoxic regimes within a day in coastal waters off Kochi during the monsoon period, whereas effluxing of high levels of CO2 into the atmosphere associated with the mixing of water, driven by local depression in the coastal waters off Visakhapatnam. The system has demonstrated its ability to detect changes in the water column properties due to episodic events and mesoscale processes. Additionally, it offers valuable data for research, management, and policy development related to coastal water quality.

The Patient Population at Homeopathic Outpatient Clinics across India: A Clinical Data Collection Study.

BACKGROUND: Even though several initiatives have been undertaken in different locations worldwide to collect clinical data in homeopathy, it is important to further investigate these aspects in the context of health care in India. OBJECTIVE: The study aimed to gather and analyze patients' clinical data and to derive insights into homeopathic treatment using an internet-based software program for data storage, retrieval and repertorization. METHODS: A multi-center observational study was conducted across 14 homeopathy outpatient clinics in India that are affiliated with the Central Council for Research in Homoeopathy (CCRH). Patient symptoms and demographic details were documented anonymously, and prescriptions were guided by repertorial suggestions from the Vithoulkas Compass software. During follow-up visits, treatment outcome was also recorded using an online assessment form. A retrospective analysis of data on patients' demographics, follow-up visits, morbidity (International Classification of Diseases 11th Revision), rubrics used, prescribed medicines and the level of improvement was achieved using Microsoft Excel-generated pivot tables. RESULTS: Throughout the study duration of one year a total of 2,811 patients attended the 14 outpatient clinics, of whom 2,468 were new patients with a total of 2,172 initial homeopathic prescription entries. Across the study, there were 3,491 prescriptions and 1,628 follow-up consultations for 868 follow-up patients, all of which data were thoroughly analyzed. The highest frequency of patients was in the 20-49 age group, and a higher proportion of the patients overall was female. Musculoskeletal, dermatological and respiratory complaints were the most frequently reported. The rubrics "Desire for sweets" and "Desire for spices" emerged as the most commonly used in the repertorizations. Further, Sulphur stood out as the most commonly prescribed medicine overall. With homeopathic treatment, some degree of clinical improvement was reported in 86% of the follow-up cases. CONCLUSION: Homeopathy is prescribed in CCRH outpatient clinics for a wide range of ailments in people across India, with at least some clinical improvement noted in a high proportion of those patients. The large-scale systematic data collection in these clinics has provided clear insights into the use and clinical value of homeopathy in India, with the potential to build a substantive nationwide data inventory over time.

Association between Usage of Prophylactic AYUSH Medicines and Disease Severity in COVID-19 Patients: A Retrospective Cohort Study.

BACKGROUND: Prior vaccination is often studied for its impact on individuals' post-infection prognosis. Ayurveda, Yoga, Unani, Siddha and Homeopathy (AYUSH) medicines, advised by the Government of India as prophylaxis during the first wave of the coronavirus disease 2019 (COVID-19) pandemic, were consumed by the masses in 2020. A study was therefore undertaken to observe any association between the prior usage of AYUSH prophylactic medicines and post-infection severity as reported by recovered COVID-19 individuals. METHODS: This was a retrospective, multi-centre, cohort study conducted in 21 cities of India from 5th August to 30th November 2020. Data from recovered COVID-19 patients, of either sex or any age, captured information about AYUSH prophylactic medicines intake prior to infection, disease severity, symptomatology, duration of complaints, etc. The study participants were grouped into AYUSH intake and non-intake. Primary composite outcome was the disease clinical course. Secondary clinical outcomes were the rate of and time to clinical recovery. RESULTS: Data of 5,023 persons were analysed. Ayurveda or homeopathic prophylactic medicines were consumed by more than half of the study participants: that is, 56.85% (n = 1,556) and 56.81% (n = 1,555) respectively. The overall adjusted protective effect (PE) of AYUSH prophylactic intake against moderate/severe forms of COVID-19 disease was 56.7% (95% confidence interval [CI], 48.7 to 63.50; p < 0.001). Adjusted PE for homeopathy and Siddha was 52.9% (95% CI, 42.30 to 61.50; p < 0.001) and 59.8% (95% CI, 37.80 to 74.10; p < 0.001), respectively. A statistically significant association was found between AYUSH prophylactic medicine intake and clinical recovery more frequently by the 3rd day of illness (χ2 = 9.01; p = 0.002). Time to resolution of symptoms in the AYUSH intake group was on average 0.3 days earlier than in the non-intake group (p = 0.002). CONCLUSION: AYUSH prophylactics were associated with statistically significant levels of protection against COVID-19 disease severity. Amongst these, previous intake of homeopathy or Siddha medicines was associated with some protection against moderate/severe illness and with a somewhat quicker clinical recovery. Prospective studies with experimental research design are needed to validate the findings of this study. STUDY REGISTRATION: Clinical Trials Registry-India (CTRI/2020/08/027000).

Reactive Pt(II) center as part of redox-active quinoline-based heterocyclic scaffolds toward new anticancer leads.

New cisplatin analogs in which the diamminedichloro-Pt(II) unit is conjugated to dihydroquinoline- or tetrahydroquinoline frameworks were synthesized and subjected to biological evaluation in order to understand their effects on cellular redox homeostasis and cell viability. They exhibited better selectivity towards cancer cells (A549) compared to mice fibroblast NIH3T3 cells, with cytotoxicity in the same range as that of cisplatin. There was structure-dependent variation in the levels of ROS and were also able to induce cell death, as evidenced by accumulation of cells in sub-G1 phase.

Novel 4,4'-Fluoresceinoxy Bisphthalonitrile Showing Aggregation-Induced Enhanced Emission and Fluorescence Turn off Behavior to Fe3+ Ions.

A novel 4,4'-fluoresceinoxy bisphthalonitrile FPN is synthesized from fluorescein and 4-nitrophthalonitrile by aromatic nucleophilic ipso nitro substitution reaction. The structure of FPN constitutes phthalonitrile-fluorescein-phthalonitrile, acceptor-donor-acceptor, A-D-A form and the solvatochromic study of newly synthesized compound FPN was done in hexane, cyclohexane, CHCl3, DCM, DMF, acetonitrile, ethanol and in methanol. The aggregation behavior of FPN was investigated in good-poor solvent mixture DMF-water in various proportions and the molecule was found to be exhibiting Aggregation Induced Emission Enhancement AIEE for volume percentage of water beyond 50% with a significant hypsochromic shift of 70 nm in the emission maxima from 458 to 388 nm. This phenomenon is termed as Aggregation Induced Blue Shifted Emission Enhancement AIBSEE and was reported in substituted phthalonitrile for the first time. The chemo sensing activity of FPN with various transition metal ions also has been checked by fluorescence spectroscopy where the new molecule FPN exhibited fluorescence turn OFF behaviour towards Fe3+ ion in acetonitrile-methanol ACN-MeOH solution. The binding stoichiometry of FPN with Fe3+ was verified by Job's plot analysis and Density Functional Theory DFT-B3LYP computational methodology by using Gaussian 09 software. Graphical Abstract A novel 4,4'-fluoresceinoxy bisphthalonitrile FPN was synthesized by base catalyzed coupling reaction of fluorescein with 4 nitrophthalonitrile. The newly synthesized compound has been characterized using UV-vis, FTIR, 1HNMR, fluorescence spectral data and single crystal X-ray diffraction studies. The compound FPN was found to be exhibiting positive solvatochromism in various organic solvents and Aggregation Induced Blue Shifted Emission Enhancement AIBSEE in DMF-aqueous mixture when water volume exceed above 50%. As a metal ion chemo sensor FPN exhibited a selective fluorescence turn OFF behavior towards Fe3+ ion in the stoichiometric ratio 1:2 in acetonitrile-methanol mixture and limit of detection LOD of Fe3+ by FPN was calculated to be 3.665 µM.

Broad spectrum anti-infective properties of benzisothiazolones and the parallels in their anti-bacterial and anti-fungal effects.

Various mono- and bis-benzisothiazolone derivatives were synthesized and screened against different strains of bacteria and fungi in order to understand the effect of multiple electrophilic sulfur atoms and substitution pattern in the immediate vicinity of reactive sulfur. Staphyllococcus aureus-ATCC 7000699, MRSA and S. aureus-ATCC 29213 (Quality Control strain) were more susceptible to this class of compounds, and the most potent derivative 1.15 had MIC50 of 0.4µg/mL (cf. Gentamicin=0.78µg/mL). CLogP value, optimally in the range of 2.5-3.5, appeared to contribute more to the activity than the steric and electronic effects of groups attached at nitrogen. By and large, their anti-fungal activities also followed a similar trend with respect to the structure and CLogP values. The best potency of IC50=0.1µg/mL was shown by N-benzyl derivative (1.7) against Aspergillus fumigatus; it was also potent against Candida albicans, Cryptococcus neoformans, Sporothrix schenckii, and Candida parapsilosis with IC50 values ranging from 0.4 to 1.3µg/mL. Preliminary studies also showed that this class of compounds have the ability to target malaria parasite with IC50 values in low micromolar range, and improvement of selectivity is possible through structure optimization.

Residual fluxes of water and nutrient transport through the main inlet of a tropical estuary, Cochin estuary, West Coast, India.

Determining robust values for estuarine material fluxes has been a complex task and an interdisciplinary research challenge. With the advent of acoustic Doppler profilers (ADPs) having bottom-track capability and which provides three-dimensional current velocity profiles, more accurate estimation of cross-sectional fluxes is far accomplished in unsteady and bidirectional flow conditions of estuaries. This paper reports for the first time the discharge measurements conducted across Cochin inlet using ADP to examine the spring-neap variability in residual fluxes of water and nutrients during dry season. Cross-sectional current velocity profiles and salinity profiles were captured using ADP and conductivity temperature depth (CTD) instrumentation. Samples of surface and bottom water were also collected at 3-h intervals. The results indicated that there is a distinct transition from the neap to spring tides related to flow and salinity structure. The neap tide was partially mixed with large diurnal inequalities whereas the spring tide was well-mixed with symmetric tides. During ebb, an increase in the concentrations of nitrate, nitrite, phosphate, and silicate was noticed indicating upstream sources for their inputs. In contrast, elevated levels of ammonia were found in the estuary throughout the period of observation. There was net residual outflow during both tides, and the computed residual water fluxes of neap doubled that of spring. The strong ebb currents and the increased nutrient concentrations during ebb resulted in the export of all nutrients (except ammonia during spring) into the sea. The findings of this study highlight the consequences of anthropogenic interventions in the estuary and their effects on the fluxes of ecologically relevant substances.

Mesoscale process-induced variation of the West India Coastal Current during the winter monsoon.

This manuscript presents the analysis of current meter records at Kollam and Kannur along the 20-m isobaths during November-December 2005. Currents in the coastal waters are strongly influenced by winds (both local and remote forcing), tides, propagation of coastal Kelvin and Rossby waves, etc. We hypothesize that the mesoscale (spatial scales of 10-500 km and temporal scale of 10-100 days) features in ocean are also competent to alter the characteristics of coastal currents to a large extent. Analysis of sea level anomaly from the merged altimeter data reveals the existence of a large anticyclonic eddy in the southeastern Arabian Sea during the winter monsoon. The eddy moves westward with an average speed of ∼15 km day(-1) corresponding to an increase in sea level amplitude up to 28 cm. Off southwest India, the poleward flow is along the western flank of this anticyclonic eddy and the geostrophic current completes the circulation around the eddy. The eastward component of the geostrophic current at the northern edge of the eddy is bifurcated at ∼9° N: one flowing towards north and the other towards south. Current meter records at station Kollam revealed a dominant southward current due to the bifurcated southward component. The bifurcated northward component coalesced with the poleward flow along the western flank of the anticyclonic eddy. At Kannur, a poleward flow along the coast is responsible for a predominant northward trend in the observed current pattern during the initial phase of observation. A reversal in the current direction is caused by the southward-flowing geostrophic current along the eastern flank of the subsequent anticyclonic eddy centered at 73.5° E and 13° N. The stations were located at the eastern periphery of these anticyclonic eddies, where the mesoscale features overwhelm the seasonal characteristics of the West India Coastal Current (WICC).

Possible NLO response and electrical/charge transfer capabilities of natural anthraquinones as p-type organic semiconductors: a DFT approach.

CONTEXT: Organic semiconductors (OSCs) have attracted a great deal of interest in recent days. There are various types of OSCs, among which small molecules have various inherent benefits. Further research is needed to advance this new kind of material because the field is still developing, and the current focus is on creating small molecules that exist naturally for OSCs. OSCs with nonlinear optical (NLO) characteristics offer a significant advantage over others. Thus, this study theoretically investigates naturally occurring anthraquinones such as chrysophanol and rhein as potential OSCs, as well as their NLO properties. The calculated properties include the ionization potential (IP), electron affinity (EA), and bandgap (Eg). The FMO energy levels together with the Eg, IP (8.17-8.53 eV), and EA (1.87-2.44 eV) suggest the semiconductor nature of the studied compounds. The calculated values of reorganization energy (λ) and transfer integrals (V) suggest the p-type character of both molecules. Rhein has the lowest λh (0.19 eV) and Eg (3.28 eV) and the highest Vh, predominantly because of its better p-type character. The polarizability increases due to the presence of an electron-withdrawing substituent, leading to better NLO performance for Rhein, which is supported by its lower LUMO and Eg values. METHODS: The studied molecules were optimized with the DFT/B3LYP-GD3/6-31+G(d,p) method using Gaussian 16 software. The crystal structure was simulated with Materials Studio 7.0, and the V values were calculated with the ADF package. The CDD and DOS plots were obtained with the Multiwfn 3.8 program.

Distribution and sea-to-air fluxes of nitrous oxide and methane from a seasonally hypoxic coastal zone in the southeastern Arabian Sea.

The seasonal variability, pathways, and sea-to-air fluxes of nitrous oxide (N2O) and methane (CH4) in the coastal environment, where coastal upwelling and mudbanks co-exist are presented based on the monthly time-series measurements from November 2021 to December 2022. Upwelling-driven hypoxic water's shoreward propagation and persistence were the major factors controlling the N2O concentrations, while the freshwater influx and sedimentary fluxes modulate CH4 concentrations. The N2O concentrations were high during the southwest monsoon (up to 35 nM; 19 ± 8 nM)), followed by spring inter-monsoon (up to 19 nM; 10 ± 5 nM), and lowest during the northeast monsoon (up to 13 nM; 8 ± 2 nM), whereas the CH4 levels were high during the spring inter-monsoon (8.4 to 65 nM), followed by southwest monsoon (6.8 to 53.1 nM) and relatively lower concentrations during the northeast monsoon (3.3 to 32.6 nM). The positive correlations of excess N2O with Apparent Oxygen Utilisation (AOU) and the sum of nitrate and nitrite (NOx) indicate that nitrification is the primary source of N2O in the mudbank regime. The negative correlation of CH4 concentrations with salinity indicates considerable input of CH4 through freshwater influx. CH4 exhibited a highly significant positive correlation with Chlorophyll-a throughout the study period. Furthermore, it displayed a statistically significant positive correlation with phosphate (PO43-) during the northeast monsoon while a strong negative correlation with PO43- during the spring inter-monsoon, pointing towards the role of aerobic CH4 production pathways in the mudbank regime. N2O and CH4 exhibited a contrasting seasonal pattern of sea-to-air fluxes, characterised by the highest N2O fluxes during the southwest monsoon (hypoxia) (13 ± 10 µM m-2 d-1), followed by spring inter-monsoon (12 ± 16 µM m-2 d-1), and the lowest during the northeast monsoon (0.6 ± 3 µM m-2 d-1). Conversely, the highest sea-to-air fluxes of CH4 were noticed during the spring inter-monsoon (74 ± 56 µM m-2 d-1), followed by the southwest monsoon (45 ± 35 µM m-2 d-1), and the lowest values during the northeast monsoon (19 ± 16 µM m-2d-1). Long-term time-series measurements will be invaluable in understanding the longer-term impacts of climate-driven variability on marine biogeochemical cycles in dynamic nearshore systems.

Impact of eutrophication on the occurrence of Trichodesmium in the Cochin backwaters, the largest estuary along the west coast of India.

Phytoplankton studies in early 1970s have shown the annual dominance of diatoms and a seasonal abundance of Trichodesmium in the lower reaches of the Cochin backwaters (CBW) and adjacent coastal Arabian Sea during the pre-summer monsoon period (February to May). Surprisingly, more recent literature shows a complete absence of Trichodesmium in the CBW after 1975 even though their seasonal occurrence in the adjacent coastal Arabian Sea continued without much change. In order to understand this important ecological feature, we analyzed the long-term water quality data (1965-2005) from the lower reaches of the CBW. The analyses have shown that salinity did not undergo any major change in the lower reaches over the years and values remained >30 throughout the period. In contrast, a tremendous increase was well marked in levels of nitrate (NO(3)) and phosphate (PO(4)) in the CBW after 1975 (av. 15 and 3.5 µM, respectively) compared with the period before (av. 2 and 0.9 µM, respectively). Monthly time series data collected in 2004-2005 period from the lower reaches of the CBW and coastal Arabian Sea have clearly shown that the physical characteristics like salinity, temperature, water column stability, and transparency in both regions are very similar during the pre-summer monsoon period. In contrast, the nutrient level in the CBW is several folds higher (NO(3), 8(;) PO(4), 4; SiO(4), 10; and NH(4), 19 µM) than the adjacent coastal Arabian Sea (NO(3), 0.7; PO(4), 0.5; SiO(4), 0.9; and NH(4), 0.6 µM). The historic and fresh time series data evidences a close coupling between enriched levels of nutrients and the absence of Trichodesmium in the Cochin backwaters.

Immunological Responses of Arsenicum album 30CH to Combat COVID-19: Protocol for a Double-Blind, Randomized, Placebo-Controlled Clinical Trial in the Pathanamthitta District of Kerala.

BACKGROUND: COVID-19 is a recent major public health concern caused by the SARS-CoV-2 virus, with approximately 44.6 million COVID-19-positive cases and 530,000 deaths in India (as of February 1, 2023). The COVID-19 vaccination drive in India was initiated in January 2021; however, an effective preventive strategy with high efficacy and immunological safety remains elusive. OBJECTIVE: The aim of this study is to assess the immunogenic responses of Arsenicum album 30CH (AA30CH) as COVID-19 prophylaxis, including assessment of immunological markers, innate and acquired immune responses, COVID-19 symptoms, and its associated antibody responses. METHODS: This randomized controlled clinical trial (RCT) will include two parallel comparator groups of AA30CH and placebo with an allocation ratio of 1:1 conducted in the Pathanamthitta district of Kerala, India. The placebo or AA30CH will be administered in three intervention schedules and blood samples will be collected before and after each of the intervention schedules. Based on the inclusion and exclusion criteria, 112 participants per arm (with an expected dropout of 20%) will be screened. Immunogenic responses will be evaluated by determining the antigen density and modulation in immunological markers and lymphocyte subsets CD3, CD4, CD8, CD24, CD27, CD38, CD4 interferon-γ, CD4 CD17, CD4 CD25 (activated T lymphocytes), T cells, B cells, dendritic cells (mature and immature), and natural killer cells on days 1, 5, 23,27, 45, 49, and 66. The innate and acquired immune responses will also be evaluated by a real-time reverse-transcriptase polymerase chain reaction (RT-PCR) array profiler (84-gene set) before and after the study interventions. The toxicity status of AA30CH in study participants will be evaluated through hepatic, renal, and hematological parameters and peripheral smears on days 1, 5, 23, 27, 45, 49, and 66. The number of participants developing COVID-19-like symptoms per National Centre for Disease Control guidelines and the number of participants testing positive for COVID-19 in RT-PCR during follow-ups in any of the three intervention schedules will be identified. Moreover, a subgroup analysis will be used to assess the COVID-19 antibody responses between vaccinated and unvaccinated participants. RESULTS: This RCT protocol has been approved by various committees and funded by the Central Council for Research in Homoeopathy, Ministry of Ayush, Government of India. The project has been implemented in collaboration with the Department of Homoeopathy, Government of Kerala. The RCT was rolled out on January 25, 2023, and enrollment was completed April 3, 2023. The immunological assays will be conducted at the Department of Biotechnology-Translational Health Science and Technology Institute, Faridabad, India. CONCLUSIONS: This study will represent the first evaluation of the immunological efficacy and safety of AA30CH in an RCT, which may significantly impact the use of homeopathy as an evidence-based medicine approach. TRIAL REGISTRATION: Clinical Trials Registry-India CTRI/2022/08/045089; https://tinyurl.com/mryrpkvk. INTERNATIONAL REGISTERED REPORT IDENTIFIER (IRRID): DERR1-10.2196/48479.

Factors influencing nearshore hypoxia in the southeastern Arabian Sea: A sensor-based study.

Seasonal upwelling and the associated incursion of hypoxic waters into the coastal zone is a widely studied topic over different upwelling zones. However, its persistence or variations over short time scales are poorly addressed. The present study, therefore, brings out a first report on hourly variations in the temperature, salinity and dissolved oxygen recorded by an environmental data buoy equipped with sensors, deployed in the nearshore waters of Alappuzha (southeastern Arabian Sea) from April to August 2022. The characteristic feature of the Alappuzha coast is the development of mud banks during the southwest monsoon, providing a tranquil environment suitable for continuous sensor-based measurements when the sea remains turbulent elsewhere. The results showed that despite an advance in the upwelling intensity, there is a significant variation in the oxygen concentration in the study domain on a diurnal scale. In general, the nearshore region was under hypoxia during the first half of the day (00:00 to 12:00 h), which increased steadily to reach normoxic and supersaturated levels during the rest of the day (12:00 to 24:00 h). Statistical analysis showed that winds significantly correlate to the coastal environment's subsurface oxygen concentration. During the morning hours, the wind was weak, and the water column remained stratified over the subsurface hypoxic water layer. The situation changed in the afternoon (12:00 h onwards), as there was a steady increase in the local wind speed (>5 m/s), which was sustained during the rest of the day. A local wind speed >5 m/s can disturb the stratification and enhance the mixing process from 12:00 to 24:00 h. The total kinetic energy of 11.5 J/m3 is the threshold for this oxygen supersaturation. These findings emphasize the role of wind-induced mixing in alleviating coastal hypoxia, highlighting the need for further biogeochemical and ecological investigations into the impacts of alternating oxic-hypoxic conditions in nearshore waters.

Hybridization of the Pharmacophoric Features of Discoipyrrole C and Combretastatin A-4 toward New Anticancer Leads.

Pharmacophore hybridization is an attractive strategy to identify new leads against multifactorial diseases such as cancer. Based on literature analysis of compounds possessing 'vicinal diaryl' fragment in their structure, we considered Discoipyrroles A-D and Combretastatin A-4 (CA-4) as possible components in hybrid design. Discoipyrrole C (Dis C) and CA-4 were used as reference compounds in these studies and their hybrids, in the form of 4,5-diaryl-1H-pyrrol-3(2H)-ones, were synthesized from suitable amino acid precursors though their ynone intermediates. Of these, the hybrid having exact substitution pattern as that of CA-4 showed better potency and selectivity than Dis C, but its activity was less compared to CA-4. This new analog disrupted interphase microtubules by inhibiting tubulin assembly by binding to the colchicine site, induced multipolar spindles, caused cell cycle block and apoptosis in HeLa cells. It also inhibited colony formation and migration of breast cancer cell lines.

A dual mode 'turn-on' fluorescence-Raman (SERS) response probe based on a 1H-pyrrol-3(2H)-one scaffold for monitoring H2S levels in biological samples.

Discovery of the biological signaling roles of H2S has spurred great interest in developing reliable methods for its accurate detection and quantification. As considerable variation in its levels is seen during pathological conditions such as sepsis, real-time quantification methods have relevance in diagnosis as well. Of various approaches, reaction-based probes which respond through 'off-on' fluorescence emission remain the most studied. Since the intensity of emission is related to the analyte concentration in these measurements, the presence of built-in features which provide an opportunity for internal referencing will be advantageous. In view of this, a dual mode response system that senses H2S through characteristic fluorescence and Raman (SERS) signals based on a 1H-pyrrol-3(2H)-one scaffold was developed and is the main highlight of this report. This probe offers several advantages such as fast response (<1 min), and high selectivity and sensitivity with a detection limit of ∼7 nM. Imaging of H2S in HepG2 cells, making use of the SERS signal from the thiolysis product is also demonstrated.

Toxic metals enrichment in the surficial sediments of a eutrophic tropical estuary (Cochin backwaters, Southwest Coast of India).

Concentrations and distributions of trace metals (Cd, Co, Cr, Cu, Fe, Mn, Ni, Pb, and Zn) in surficial sediments of the Cochin backwaters were studied during both monsoon and pre-monsoon periods. Spatial variations were in accordance with textural charaterstics and organic matter content. A principal component analysis distinguished three zones with different metal accumulation capacity: (i) highest levels in north estuary, (ii) moderate levels in central zone, and (iii) lowest levels in southern part. Trace metal enrichments are mainly due to anthropogenic contribution of industrial, domestic, and agricultural effluents, whose effect is enhanced by settling of metals due to organic flocculation and inorganic precipitation associated with salinity changes. Enrichments factors using Fe as a normalizer showed that metal contamination was the product of anthropogenic activities. An assessment of degree of pollution-categorized sediments as moderately polluted with Cu and Pb, moderately-to-heavily polluted with Zn, and heavily-to-extremely polluted with Cd. Concentrations at many sites largely exceed NOAA ERL (e.g., Cu, Cr, and Pb) or ERM (e.g., Cd, Ni, and Zn). This means that adverse effects for benthic organisms are possible or even highly probable.

Visualization of UV and ECD spectra of E&Z isomers of N-(4'-Hydroxy-cinnamoyl)- 5- hydroxyanthranilic acid.

Avenanthramides are secondary metabolites most prominently found in oat (Avena sativa.L). These are amides of cinnamoyl-anthranilic acids derivatives. Due to their fascinating biological potential, these compounds have attracted the curiosity of chemists. Herein, the theoretical background of the electronic transition in UV-Vis and ECD spectra of the (E&Z) isomers of N-(4'-Hydroxy-cinnamoyl)- 5- hydroxyanthranilic acid was studied. The physical mechanism of the electron transfer process during light excitation is more intuitively described with two-dimensional and three-dimensional visualization methods. The characteristics of the UV-Vis spectrum were extended to the electron-hole conceptualization and the charge transfer process was described with charge difference density (CDD) and transition density matrix (TDM). The interaction mechanism between light and molecule in ECD is quantitatively revealed by the transition electric dipole moment, transition magnetic dipole moment, and their tensor product. A well-defined UV -Vis spectrum was obtained for the E isomer whereas the ECD spectrum for the Z isomer.

Adenine Modification at C7 as a Viable Strategy to Potentiate the Antimalarial Activity of Quinolones.

Although many quinolones have shown promise as potent antimalarials, their clinical development has been slow due to poor performance in vivo. Insights into structural modifications that can improve their therapeutic potential will be very valuable in this vibrant area of research. Our studies involving a library of quinolones which vary in substitution pattern at N1, C3, C6 and C7 positions have shown that the presence of adenine moiety at C7 can bring a noticeable improvement in activity compared to other heterocyclic groups at this location. The most potent compound emerged from this study showed IC50 values of 0.38 µM and 0.75 µM against chloroquine-sensitive and -resistant (W2) strains, respectively. Docking analysis in the Qo site of cytochrome bc1 complex revealed the contribution of a key H-bonding interaction from the adenine unit in target binding. This corroborates with compound-induced loss of mitochondrial functions. These findings not only open avenues for further exploration of antimalarial potential of adenine-modified quinolones, but also suggests broader opportunities during lead-optimization against other antimalarial targets.

Quantum chemical investigation of the antiradical property of avenanthramides, oat phenolics.

Avenanthramides (AVs) are polyphenolic components found in oats. The present work is devoted to the exploration of structure-based radical scavenging activity of nine AVs; 2p, 2f, 2c, 1p, 1c, 1f, 1s, 2s, and 3f, using M06-2X functional level of density functional theory with basis set 6-31+G(d, p) both in gas and ethanol medium. The act of compounds towards the electron transfer mechanism was analyzed with the help of a Donor-acceptor map (DAM) and classified as antioxidants and anti-reductants. The main mechanism of radical action, HAT, SET-PT, and SPLET were examined and found to be the preference of HAT and SPLET respectively in the gas phase and ethanol medium. The computed quantum mechanical atom in molecule (QTAIM) parameters; the intramolecular H-bonding, Noncovalent interactions, aromaticity also acted as pillars to supports the activity of compounds. The activity was found to be increasing with the stabilizing group ortho to the reactive phenolic OH group.