Seismic monitoring of 2020 Baghjan oil-well blowout incident in Assam, India.

Characterization of a productive oil/gas well blowout through seismological methods is relatively uncommon. In this paper, we conduct an in-depth seismic evaluation of one of the world's most significant onshore oil well blowout incidents, which occurred in 2020 at the Baghjan oil field in Assam, northeast India. We show that the blowout and related on-site activities generated distinct signals that can be distinguished by their spectral characteristics, temporal variation in geometric spreading, and sharp attenuation of daytime noise in comparison to the nighttime.

Molecular Property Diagnostic Suite for COVID-19 (MPDS): an open-source disease-specific drug discovery portal.

Unlabelled: Molecular Property Diagnostic Suite (MPDS) was conceived and developed as an open-source disease-specific web portal based on Galaxy. MPDS was developed for COVID-19 as a one-stop solution for drug discovery research. Galaxy platforms enable the creation of customized workflows connecting various modules in the web server.

CRISPR/Cas9-based genome editing and functional analysis of and genes of L. in imparting genetic tolerance to multiple stress factors.

CRISPR/Cas is a breakthrough genome editing system because of its precision, target specificity, and efficiency. As a speed breeding system, it is more robust than the conventional breeding and biotechnological approaches for qualitative and quantitative trait improvement. Tomato ( L.

Green synthesis of nanocellulose supported cu-bionanocomposites and their profound applicability in the synthesis of amide derivatives and controlling of food-borne pathogens.

Copper bionanocomposites (CBNCS) were synthesized using Ipomoea carnea- sourced nanocellulose as support via an eco-friendly and cost-effective method. X-ray Diffractometer (XRD) pattern of CBNCS confirmed the octahedral structure of CuO, the face-centered cubic (FCC) crystal structure of Cu(0). XRD also revealed the crystal lattice of cellulose II.

ChatGPT in the Material Design: Selected Case Studies to Assess the Potential of ChatGPT.

The pursuit of designing smart and functional materials is of paramount importance across various domains, such as material science, engineering, chemical technology, electronics, biomedicine, energy, and numerous others. Consequently, researchers are actively involved in the development of innovative models and strategies for material design. Recent advancements in analytical tools, experimentation, and computer technology additionally enhance the material design possibilities.

Molecular Property Diagnostic Suite Compound Library (MPDS-CL): a structure-based classification of the chemical space.

Molecular Property Diagnostic Suite Compound Library (MPDS-CL) is an open-source Galaxy-based cheminformatics web portal which presents a structure-based classification of the molecules. A structure-based classification of nearly 150 million unique compounds, obtained from 42 publicly available databases and curated for redundancy removal through 97 hierarchically well-defined atom composition-based portions, has been done. These are further subjected to 56-bit fingerprint-based classification algorithm which led to the formation of 56 structurally well-defined classes.

Analyzing the aromatic-aromatic interactions in proteins: AID 2.0.

The Aromatic-Aromatic Interactions Database (AID) is a comprehensive repository dedicated to documenting aromatic-aromatic (π-π) networks observed in experimentally determined protein structures. The first version of AID was reported in 2011 [Int J Biol Macromol, 2011, 48, 540]. It has undergone a series of significant updates, leading to its current version, which focuses on the identification and analysis of 3,444,619 π-π networks from proteins.

Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0.

The cation-aromatic database (CAD) is a comprehensive repository of cation-aromatic motifs found in experimentally determined protein structures, first reported in 2007 [Proteins, 2007, 67, 1179]. The present article is an update of CAD that contains information of approximately 27.26 million cation-aromatic motifs.

Controlled Ni doping on a g-CN/CuWO photocatalyst for improved hydrogen evolution.

The development of a low-cost, environment-friendly and suitable semiconductor-based heterogeneous photocatalyst poses a great challenge towards extremely competent and substantial hydrogen evolution. A series of environment-friendly and proficient S-scheme Ni-doped CuWO nanocrystals supported on g-CN nanocomposites (Ni-CuWO/g-CN) were constructed to ameliorate the photocatalytic efficacy of pure g-CN and Ni-CuWO and their activity in H generation through photocatalytic water splitting was evaluated. The Ni-CuWO nanoparticles were synthesized through doping of Ni on wolframite CuWO crystals the chemical precipitation method.

Polypharmacology guided drug repositioning approach for SARS-CoV2.

Drug repurposing has emerged as an important strategy and it has a great potential in identifying therapeutic applications for COVID-19. An extensive virtual screening of 4193 FDA approved drugs has been carried out against 24 proteins of SARS-CoV2 (NSP1-10 and NSP12-16, envelope, membrane, nucleoprotein, spike, ORF3a, ORF6, ORF7a, ORF8, and ORF9b). The drugs were classified into top 10 and bottom 10 drugs based on the docking scores followed by the distribution of their therapeutic indications.

Estimation of genetic variation in yield, its contributing characters and capsaicin content of Jacq. (ghost pepper) germplasm from Northeast India.

Jacq. (ghost pepper), a naturally occurring chili species of Northeast India is known throughout the world for its high pungency and a pleasant aroma. The economic importance is due to the high capsaicinoid levels, the main source for pharmaceutical industries.

In silico investigation on the mutational analysis of BRCA1-BARD1 RING domains and its effect on nucleosome recognition and ubiquitination.

The BRCA1-BARD1 complex is a crucial tumor suppressor E3 ubiquitin ligase involved in DNA double-stranded break repair. The BRCA1-BARD1 RING domains interact with UBE2D3 through the BRCA1 interface and this complex flexibly tether to the nucleosome core particle (NCP), where BRCA1 and BARD1 interacts with histone H2A and H2B of NCP. Mutations in the BRCA1-BARD1 RING domains have been linked to familial breast and ovarian cancer.

Stability estimation through multivariate approach among solasodine-rich lines of (C.B. Clarke): an important industrial plant.

is a medicinally important plant that is a source of steroidal alkaloids 'solasodine.' It has various industrial applications, including oral contraceptives and other pharmaceutical uses. The present study was based on 186 germplasm of , which were analyzed for the stability of economically important traits like solasodine content and fruit yield.

Machine learning based dynamic consensus model for predicting blood-brain barrier permeability.

The blood-brain barrier (BBB) is an important defence mechanism that restricts disease-causing pathogens and toxins to enter the brain from the bloodstream. In recent years, many in silico methods were proposed for predicting BBB permeability, however, the reliability of these models is questionable due to the smaller and class-imbalance dataset which subsequently leads to a very high false positive rate. In this study, machine learning and deep learning-based predictive models were built using XGboost, Random Forest, Extra-tree classifiers and deep neural network.

Galaxy for open-source computational drug discovery solutions.

Introduction: Drug discovery in academia and industry poses contrasting challenges. While academia focuses on producing new knowledge, industry is keen on product development and success in clinical trials. Galaxy is a web-based open-source computational workbench which is used to analyze large datasets and is customized to integrate analysis and visualization tools in a single framework.

Structure and stability of the sH binary hydrate cavity and host-guest versus guest-guest interactions therein: A DFT approach.

The intrinsic ability of clathrate hydrates to encage gaseous molecules is explored. Encapsulation ability depends on the cavity size and the type of guest gaseous species in addition to the physical parameters, temperature and pressure. Here we have reported the structure, stability and nature of interaction in dissimilar guest occupied sH hydrate cavity.

Molecular dynamics simulations reveal the effect of mutations in the RING domains of BRCA1-BARD1 complex and its relevance to the prognosis of breast cancer.

The N-terminal RING-RING domain of BRCA1-BARD1 is an E3 ubiquitin ligase complex that plays a critical role in tumor suppression through DNA double stranded repair mechanism. Mutations in the BRCA1-BARD1 heterodimer RING domains were found to have an association with breast and ovarian cancer by a way of hampering the E3 ubiquitin ligase activity. Herein, the molecular mechanism of interaction, conformational change due to the specific mutations on the BRCA1-BARD1 complex at atomic level has been examined by employing molecular modeling techniques.

Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials.

One of the major challenges in drug development is having acceptable levels of efficacy and safety throughout all the phases of clinical trials followed by the successful launch in the market. While there are many factors such as molecular properties, toxicity parameters, mechanism of action at the target site, etc. that regulates the therapeutic action of a compound, a holistic approach directed towards data-driven studies will invariably strengthen the predictive toxicological sciences.

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study.

Computations play a critical role in deciphering the nature of host-guest interactions both at qualitative and quantitative levels. Reliable quantum chemical computations were employed to assess the nature, binding strength, and selectivity of ionic, and neutral guests with benzenoid hosts. Optimized complex structures reveal that alkali and ammonium ions are found to be in the hydrophobic cavity, while halide ions are outside, while both complexes elicit substantial binding energy.

Computational analysis on solar air heater with combination of alternate dimple protrusions and intrusions on absorber plate with one rounded corner triangular duct.

This study focuses on improving heat transfer by converting one of the corners of the duct to a rounded structure. To study the effect of dimpled shaped protrusions and intrusions on the rounded corner triangular duct with a constant radius of curvature by varying relative streamwise distance (z/e) with a constant transverse distance x'/e = 10,14 and 18. Steady-state, turbulent flow heat transfer under thermal boundary conditions is to be analyzed by varying different Reynolds numbers (5600 to 21000).

OSADHI - An online structural and analytics based database for herbs of India.

The current study aims to develop a PAN India database of medicinal plants along with their phytochemicals and geographical availability. The database consists of 6959 unique medicinal plants belonging to 348 families which are available across 28 states and 8 union territories of India. The database sources the information on four different sections - traditional knowledge, geographical indications, phytochemicals, and chemoinformatics.

Glycoprotein attachment with host cell surface receptor ephrin B2 and B3 in mediating entry of nipah and hendra virus: a computational investigation.

Unlabelled: Nipah virus (NiV) and Hendra virus (HeV) are highly pathogenic paramyxovirus which belongs to Henipavirus family, causes severe respiratory disease, and may lead to fatal encephalitis infections in humans. NiV and HeV glycoproteins (G) bind to the highly conserved human ephrin-B2 and B3 (EFNB2 & EFNB3) cell surface proteins to mediate the viral entry. In this study, various molecular modelling approaches were employed to understand protein-protein interaction (PPI) of NiV and HeV glycoprotein (84% sequence similarity) with Human EFN (B2 and B3) to investigate the molecular mechanism of interaction at atomic level.

Seroepidemiological and genomic investigation of SARS-CoV-2 spread in North East region of India.

Purpose: Seroepidemiology and genomic surveillance are valuable tools to investigate infection transmission during a pandemic. North East (NE) India is a strategically important region being the gateway connecting the country with Southeast Asia. Here, we examined the spread of SARS-CoV-2 in NE India during the first and second waves of COVID-19 using serological and whole genome sequencing approaches.

Deciphering the importance of MD descriptors in designing Vitamin D Receptor agonists and antagonists using machine learning.

The Vitamin D Receptor (VDR) ligand-binding domain undergoes conformation change upon the binding of VDR agonists/antagonists. Helix 12 ((H)12) is one of the important helices at VDR ligand binding and its conformational changes are controlled by the binding of agonists and antagonists molecules. Various molecular modeling studies are available to explain the agonistic and antagonistic activity of vitamin D analogs.

A Computational Study on the Interaction of NSP10 and NSP14: Unraveling the RNA Synthesis Proofreading Mechanism in SARS-CoV-2, SARS-CoV, and MERS-CoV.

The interaction of exoribonuclease (ExoN) nonstructural protein (NSP14) with NSP10 co-factors is crucial for high-fidelity proofreading activity of coronavirus replication and transcription. Proofreading function is critical for maintaining the large genomes to ensure replication proficiency; therefore, while maintaining the viral replication fitness, quick resistance has been reported to the nucleotide analogue (NA) drugs. Therefore, targeting the NSP14 and NSP10 interacting interface with small molecules or peptides could be a better strategy to obstruct replication processes of coronaviruses (CoVs).