Search Results - "Ghoshal, Nanda"

Computational Studies for Structure-Based Drug Designing Against Transmembrane Receptors: pLGICs and Class A GPCRs by Payghan, Pavan V., Bera, Indrani, Bhattacharyya, Dhananjay, Ghoshal, Nanda

“…Biological cell is the fundamental building block of every living system. The plasma membrane, a phospholipid bilayer consisting of two asymmetric leaflets,…”
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Molecular Shape Analysis-Guided Virtual Screening Platform for Adenosine Kinase Inhibitors by Bhutoria, Savita, Das, Ballari, Ghoshal, Nanda

“…We propose a new application of molecular shape descriptors in hierarchical selection during virtual screening (VS). Here, a structure-based pharmacophore and…”
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Discovery of Safe and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with Activity against Experimental Visceral Leishmaniasis by Palit, Partha, Hazra, Abhijit, Maity, Arindam, Vijayan, R. S. K, Manoharan, Prabu, Banerjee, Sukdeb, Mondal, Nirup B, Ghoshal, Nanda, Ali, Nahid

“…Novel antileishmanials are urgently required to overcome emergence of drug resistance, cytotoxic effects, and difficulties in oral delivery. Toward this, we…”
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Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads by Manoharan, Prabu, Ghoshal, Nanda

“…Traditional structure-based virtual screening method to identify drug-like small molecules for BACE1 is so far unsuccessful. Location of BACE1, poor Blood…”
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Synthesis of chiral oxepanes and pyrans by 3- O-allylcarbohydrate nitrone cycloaddition (3-OACNC) by Bhattacharjee, Ashoke, Datta, Seema, Chattopadhyay, Partha, Ghoshal, Nanda, Kundu, Asish P, Pal, Arani, Mukhopadhyay, Ranjan, Chowdhury, Sandip, Bhattacharjya, Anup, Patra, Amarendra

“…3- O-Allylcarbohydrate nitrone cycloaddition (3-OACNC) furnished pyran and oxepane derivatives from 3- O-allyl hexose N-benzyl nitrones and 3- O-allyl…”
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Chelerythrine-lysozyme interaction: spectroscopic studies, thermodynamics and molecular modeling exploration by Jash, Chandrima, Basu, Pritha, Payghan, Pavan V, Ghoshal, Nanda, Kumar, Gopinatha Suresh

“…The binding of the iminium and alkanolamine forms of chelerythrine to lysozyme (Lyz) was investigated by spectroscopy and docking studies. The thermodynamics…”
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Computational analysis of BACE1-ligand complex crystal structures and linear discriminant analysis for identification of BACE1 inhibitors with anti P-glycoprotein binding property by Manoharan, Prabu, Chennoju, Kiranmai, Ghoshal, Nanda

“…More than 100 years of research on Alzheimer's disease didn't yield a potential cure for this dreadful disease. Poor Blood Brain Barrier (BBB) permeability and…”
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3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis by Maganti, Lakshmi, Ghoshal, Nanda

“…Mycobacterium tuberculosis, the pathogen responsible for tuberculosis, uses various strategies to survive in a variety of host lesions. The re-emergence of…”
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Target specific proteochemometric model development for BACE1 - protein flexibility and structural water are critical in virtual screening by Manoharan, Prabu, Chennoju, Kiranmai, Ghoshal, Nanda

“…BACE1 is an attractive target in Alzheimer's disease (AD) treatment. A rational drug design effort for the inhibition of BACE1 is actively pursued by…”
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Polyamines and its analogue modulates amyloid fibrillation in lysozyme: A comparative investigation by Kabir, Ayesha, Jash, Chandrima, Payghan, Pavan V., Ghoshal, Nanda, Kumar, Gopinatha Suresh

“…Polyamines can induce protein aggregation that can be related to the physiology of the cellular function. Polyamines have been implicated in protein…”
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Binding of the Iminium and Alkanolamine Forms of Sanguinarine to Lysozyme: Spectroscopic Analysis, Thermodynamics, and Molecular Modeling Studies by Jash, Chandrima, Payghan, Pavan V, Ghoshal, Nanda, Suresh Kumar, Gopinatha

“…Sanguinarine (SGR) exists in charged iminium (SGRI) and neutral alkanolamine (SGRA) forms. The binding of these two forms to the protein lysozyme (Lyz) was…”
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Aristolochic acid and its derivatives as inhibitors of snake venom L-amino acid oxidase by Bhattacharjee, Payel, Bera, Indrani, Chakraborty, Subhamoy, Ghoshal, Nanda, Bhattacharyya, Debasish

“…Snake venom L-amino acid oxidase (LAAO) exerts toxicity by inducing hemorrhage, pneumorrhagia, pulmonary edema, cardiac edema, liver cell necrosis etc. Being…”
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Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studies by Maganti, Lakshmi, Grandhi, Pradeep, Ghoshal, Nanda

“…[Display omitted] •Both ligand and structure based pharmacophore models are created for MbtI.•Hit compounds were selected after docking studies.•MD Simulations…”
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Evaluation of anti-diabetic and alpha glucosidase inhibitory action of anthraquinones from Rheum emodi by Arvindekar, Aditya, More, Tanaji, Payghan, Pavan V, Laddha, Kirti, Ghoshal, Nanda, Arvindekar, Akalpita

“…Rheum emodi is used as a culinary plant across the world and finds an eminent role in the Ayurvedic and traditional Chinese systems of medicine. The plant is…”
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Functional compensation of glutathione S-transferase M1 (GSTM1) null by another GST superfamily member, GSTM2 by Bhattacharjee, Pritha, Paul, Somnath, Banerjee, Mayukh, Patra, Deblina, Banerjee, Priyam, Ghoshal, Nanda, Bandyopadhyay, Arun, Giri, Ashok K.

“…The gene for glutathione-S-transferase (GST) M1 ( GSTM1 ), a member of the GST-superfamily, is widely studied in cancer risk with regard to the homozygous…”
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Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ-secretase inhibitors by Manoharan, Prabu, Ghoshal, Nanda

“…γ -Secretase (Gamma Secretase) is a potential drug target in Alzheimer’s disease therapeutics. A sequel lead design study was undertaken on a series of…”
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In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway by Sarkar, Munmun, Maganti, Lakshmi, Ghoshal, Nanda, Dutta, Chitra

“…Aimed at identification and structural characterization of novel putative therapeutic targets in H. pylori , the etiological agent of numerous gastrointestinal…”
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Cross-talk between allosteric and orthosteric binding sites of γ-amino butyric acid type A receptors (GABAA-Rs): A computational study revealing the structural basis of selectivity by Payghan, Pavan V., Nath Roy, Sudipendra, Bhattacharyya, Dhananjay, Ghoshal, Nanda

“…The γ-amino butyric acid type A receptors (GABA A -Rs) are GABA-gated chloride ion channels that mediate fast inhibitory neurotransmissions. Due to their…”
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Structural and thermodynamic analysis of the binding of tRNAphe by the putative anticancer alkaloid chelerythrine: Spectroscopy, calorimetry and molecular docking studies by Basu, Pritha, Payghan, Pavan V., Ghoshal, Nanda, Suresh Kumar, Gopinatha

“…The interaction of the putative anticancer alkaloid chelerythrine with tRNAphe was characterized by spectroscopy, calorimetry and molecular docking studies…”
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Capturing state-dependent dynamic events of GABA A -receptors: a microscopic look into the structural and functional insights by Payghan, Pavan V., Bera, Indrani, Bhattacharyya, Dhananjay, Ghoshal, Nanda

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