Search Results - "Baidya, Anurag T. K."

Deep learning tools for advancing drug discovery and development by Nag, Sagorika, Baidya, Anurag T. K., Mandal, Abhimanyu, Mathew, Alen T., Das, Bhanuranjan, Devi, Bharti, Kumar, Rajnish

“…A few decades ago, drug discovery and development were limited to a bunch of medicinal chemists working in a lab with enormous amount of testing, validations,…”
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Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies by Poonia, Nisha, Lal, Kashmiri, Kumar, Ashwani, Kumar, Anil, Sahu, Srikanta, Baidya, Anurag T. K., Kumar, Rajnish

“…Some urea-thiazole/benzothiazole hybrids with a triazole linker were synthesized via Cu(I)-catalysed click reaction. After successfully analysed by various…”
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Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study by Das, Bhanuranjan, Mathew, Alen T., Baidya, Anurag T. K., Devi, Bharti, Salmon, Rahul Rampa, Kumar, Rajnish

“…Alzheimer’s disease (AD) is a severe, growing, multifactorial disorder affecting millions of people worldwide characterized by cognitive decline and…”
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Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors by Devi, Bharti, Vasishta, Sumukh Satyanarayana, Das, Bhanuranjan, Baidya, Anurag T. K., Rampa, Rahul Salmon, Mahapatra, Manoj Kumar, Kumar, Rajnish

“…Protein tyrosine phosphatases (PTPs) are the group of enzymes that control both cellular activity and the dephosphorylation of tyrosine (Tyr)-phosphorylated…”
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Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics by Baidya, Anurag T. K, Uniyal, Ankit, Das, Bhanuranjan, Kumar, Rajnish, Tiwari, Vinod

“…Neuropathic pain is due to an injury or disease of the somatosensory nervous system, which accounts for a significant economical and health burden to society…”
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Repurposing Duloxetine as a Potent Butyrylcholinesterase Inhibitor: Potential Cholinergic Enhancing Benefits for Elderly Individuals with Depression and Cognitive Impairment by Darreh-Shori, Taher, Baidya, Anurag T. K., Brouwer, Medea, Kumar, Amit, Kumar, Rajnish

“…Despite the advent of new treatment strategies, cholinesterase inhibitors (ChEIs) are still the go-to treatment for dementia disorders. ChEIs act by inhibiting…”
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Structural modification aimed for improving solubility of lead compounds in early phase drug discovery by Das, Bhanuranjan, Baidya, Anurag T.K., Mathew, Alen T., Yadav, Ashok Kumar, Kumar, Rajnish

“…[Display omitted] Many lead compounds fail to reach clinical trials despite being potent because of low bioavailability attributed to their insufficient…”
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N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study by Mathew, Alen T., Baidya, Anurag T. K., Das, Bhanuranjan, Devi, Bharti, Kumar, Rajnish

“…Various posttranslational modifications like hyperphosphorylation, O‐GlcNAcylation, and acetylation have been attributed to induce the abnormal folding in tau…”
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AI-Enabled Ultra-large Virtual Screening Identifies Potential Inhibitors of Choline Acetyltransferase for Theranostic Purposes by Baidya, Anurag T K, Goswami, Abhinav Kumar, Das, Bhanuranjan, Darreh-Shori, Taher, Kumar, Rajnish

“…Alzheimer's disease (AD) and related dementias are among the primary neurological disorders and call for the urgent need for early-stage diagnosis to gain an…”
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Design, synthesis, biological evaluations and in silico studies of N-substituted 2,4-thiazolidinedione derivatives as potential a-glucosidase inhibitors by Dahiya, Lalita, Kumar, Rajiv, Baidya, Anurag T K, Kumar, Sunil, Kumar, Rajnish, Pawar, Sandip V, Yadav, Ashok Kumar

“…Diabetes mellitus is considered as one of the principal global health urgencies of the twenty first century. In the present investigation, novel -substituted…”
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Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions by Deshwal, Sonam, Baidya, Anurag TK, Kumar, Rajnish, Sandhir, Rajat

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Allosteric Binding Sites of Aβ Peptides on the Acetylcholine Synthesizing Enzyme ChAT as Deduced by In Silico Molecular Modeling by Baidya, Anurag Tk, Kumar, Amit, Kumar, Rajnish, Darreh-Shori, Taher

“…The native function of amyloid-β (Aβ) peptides is still unexplored. However, several recent reports suggest a prominent role of Aβ peptides in acetylcholine…”
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Identification of structural fingerprints for in vivo toxicity by using Monte Carlo based QSTR modeling of nitroaromatics by Mondal, Dipayan, Ghosh, Kalyan, Baidya, Anurag T. K., Gantait, Anindita Mondal, Gayen, Shovanlal

“…Monte Carlo based method by using either SMILES based or combination of SMILES and Graph-based descriptors is an important strategy to build the QSAR/QSTR…”
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Synthesis and biological evaluation of Halogen-Substituted novel α-Ketoamides as potential protein aggregation modulators in Alzheimer’s disease by Das, Bhanuranjan, TK Baidya, Anurag, Chakrabarti, Sourabh, Chouhan, Deepak, Thakur, Banita, Darreh-Shori, Taher, Chen, Gefei, Tiwari, Vinod, Kumar, Rajnish

“…[Display omitted] •A series of α-ketoamide derivatives synthesized from β,γ-unsaturated α-keto thioesters achieved high purity and yield.•Thioflavin T assay…”
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Mechanistic Insight into the Inhibition of Choline Acetyltransferase by Proton Pump Inhibitors by Baidya, Anurag T. K., Das, Bhanuranjan, Devi, Bharti, Långström, Bengt, Ågren, Hans, Darreh-Shori, Taher, Kumar, Rajnish

“…Various pharmacoepidemiological investigational studies have indicated that Proton Pump Inhibitors (PPIs) may increase the likelihood of developing Alzheimer’s…”
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Catalyzing a Cure: Discovery and development of LRRK2 inhibitors for the treatment of Parkinson’s disease by Baidya, Anurag TK, Deshwal, Sonam, Das, Bhanuranjan, Mathew, Alen T, Devi, Bharti, Sandhir, Rajat, Kumar, Rajnish

“…[Display omitted] •Update on novel Leucine-rich repeat kinase 2 inhibitors against Parkinson's disease.•Progress in Parkinson's therapy with Leucine-rich…”
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Design, synthesis, biological evaluation and molecular dynamics of some novel 3-phenylpyrazolo[1,5-a]pyrimidine-2,7(1H,4H)-dione based compounds as anti-tubercular agents by Chauhan, Monica, Prajapati, Chintu, Mirza, Sadaf, Barot, Rahul, Yadav, Rasana, Barmade, Mahesh, Kakadiya, Dhruvi, Vijayvargia, Ravi, Haobam, Bijaya, Baidya, Anurag TK, Kumar, Rajnish, Yadav, M. R., Murumkar, Prashant

“…Decaprenylphosphoryl-β-d-ribose-2′-epimerase (DprE1) is a druggable target which is being exploited for the development of new anti-TB agents. In the present…”
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Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide by Das, Bhanuranjan, Baidya, Anurag TK, Devi, Bharti, Rom, Tanmay, Paul, Avijit Kumar, Thakur, Banita, Darreh-Shori, Taher, Kumar, Rajnish

“…•N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide has been synthesized from β,γ-unsaturated α-keto thioester.•Structural confirmation by single crystal XRD, NMR,…”
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