Search Results - "Sastry, Narahari G."

Cooperative or Anticooperative: How Noncovalent Interactions Influence Each Other by Saha, Soumen, Sastry, G. Narahari

“…This computational study examines the key factors that control the structures and energetics of the coexistence of multiple noncovalent interactions…”
Get full text

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches by Srivastava, Hemant Kumar, Sastry, G. Narahari

“…The binding free energies (ΔG Bind) obtained from molecular mechanics with Poisson–Boltzmann surface area (MM-PBSA) or molecular mechanics with Generalized…”
Get full text

Artificial intelligence in virtual screening: Models versus experiments by Arul Murugan, N., Ruba Priya, Gnana, Narahari Sastry, G., Markidis, Stefano

“…[Display omitted] •Drug discovery projects can be benefited from the machine learning and deep learning based scoring functions.•The current review highlights…”
Get full text

Polypharmacology guided drug repositioning approach for SARS-CoV2 by Jamir, Esther, Sarma, Himakshi, Priyadarsinee, Lipsa, Kiewhuo, Kikrusenuo, Nagamani, Selvaraman, Sastry, G Narahari

“…Drug repurposing has emerged as an important strategy and it has a great potential in identifying therapeutic applications for COVID-19. An extensive virtual…”
Get full text

Binding propensity and selectivity of cationic, anionic, and neutral guests with model hydrophobic hosts: A first principles study by Kumar, Yenamareddy Bhargav, Pandey, Anwesh, Kumar, Nandan, Sastry, G. Narahari

“…Computations play a critical role in deciphering the nature of host–guest interactions both at qualitative and quantitative levels. Reliable quantum chemical…”
Get full text

A perspective on the nature of cation-π interactions by Kumar, Nandan, Gaur, Anamika Singh, Sastry, G Narahari

“…Recent years have witnessed a remarkable surge in the study of noncovalent interactions and their role in diverse areas of chemistry, biology, material science…”
Get full text

Deciphering the Dynamics of Non-Covalent Interactions Affecting Thermal Stability of a Protein: Molecular Dynamics Study on Point Mutant of Thermus thermophilus Isopropylmalate Dehydrogenase by Sharma, Reetu, Sastry, G Narahari

“…Thermus thermophilius isopropylmalate dehydrogenase catalyzes oxidative decarboxylation and dehydrogenation of isopropylmalate. Substitution of leucine to…”
Get full text

Assessing machine learning approaches for predicting failures of investigational drug candidates during clinical trials by John, Lijo, Mahanta, Hridoy Jyoti, Soujanya, Y., Sastry, G. Narahari

“…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…”
Get full text

Chemoinformatics and Machine Learning Approaches for Identifying Antiviral Compounds by John, Lijo, Soujanya, Yarasi, Mahanta, Hridoy Jyoti, Narahari Sastry, G.

“…Current pandemics propelled research efforts in unprecedented fashion, primarily triggering computational efforts towards new vaccine and drug development as…”
Get full text

CLC-Pred: A freely available web-service for in silico prediction of human cell line cytotoxicity for drug-like compounds by Lagunin, Alexey A, Dubovskaja, Varvara I, Rudik, Anastasia V, Pogodin, Pavel V, Druzhilovskiy, Dmitry S, Gloriozova, Tatyana A, Filimonov, Dmitry A, Sastry, Narahari G, Poroikov, Vladimir V

“…In silico methods of phenotypic screening are necessary to reduce the time and cost of the experimental in vivo screening of anticancer agents through dozens…”
Get full text

The Preventive and Therapeutic Potential of the Flavonoids in Liver Cirrhosis: Current and Future Perspectives by Sahu, Rakesh, Goswami, Sourav, Narahari Sastry, G., Rawal, Ravindra K.

“…Non‐alcoholic fatty liver disease (NAFLD) may vary from moderately mild non‐alcohol fatty liver (NAFL) towards the malignant variant known as non‐alcoholic…”
Get full text

Structures and energetics of complexation of metal ions with ammonia, water, and benzene: A computational study by Sharma, Bhaskar, Neela, Y. Indra, Narahari Sastry, G.

“…Quantum chemical calculations have been performed at CCSD(T)/def2‐TZVP level to investigate the strength and nature of interactions of ammonia (NH3), water…”
Get full text

Analyzing the cation-aromatic interactions in proteins: Cation-aromatic database V2.0 by Kumar, Y Bhargav, Kumar, Nandan, John, Lijo, Mahanta, Hridoy Jyoti, Vaikundamani, S, Nagamani, Selvaraman, Sastry, G Madhavi, Sastry, G Narahari

“…The cation-aromatic database (CAD) is a comprehensive repository of cation-aromatic motifs found in experimentally determined protein structures, first…”
Get full text

Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding by Vijay, Dolly, Sastry, G Narahari

“…MP2(FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and…”
Get more information

Machine learning based dynamic consensus model for predicting blood-brain barrier permeability by Mazumdar, Bitopan, Deva Sarma, Pankaj Kumar, Mahanta, Hridoy Jyoti, Sastry, G. Narahari

“…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…”
Get full text

Buckybowls as adsorbents for CO2, CH4, and C2H2: Binding and structural insights from computational study by Hussain, M. Althaf, Vijay, Dolly, Sastry, G. Narahari

“…Noncovalent functionalization of buckybowls sumanene (S), corannulene (R), and coronene (C) with greenhouse gases (GGs) such as CO2, CH4 (M), and C2H2 (A) has…”
Get full text

Virtual high throughput screening in new lead identification by Badrinarayan, Preethi, Sastry, G Narahari

“…Drug discovery continues to be one of the greatest contemporary challenges and rational application of modelling approaches is the first important step to…”
Get more information

Specificity rendering 'hot-spots' for aurora kinase inhibitor design: the role of non-covalent interactions and conformational transitions by Badrinarayan, Preethi, Sastry, G Narahari

“…The present study examines the conformational transitions occurring among the major structural motifs of Aurora kinase (AK) concomitant with the DFG-flip and…”
Get full text

Impact of the Chirality and Curvature of Carbon Nanostructures on Their Interaction with Aromatics and Amino Acids by Umadevi, Deivasigamani, Sastry, G. Narahari

“…Understanding noncovalent interactions on the surfaces of carbon nanostructures (CNSs) is of fundamental importance and also has implications in nano‐ and…”
Get full text

What Factors Influence the Rate Constant of Substrate Epoxidation by Compound I of Cytochrome P450 and Analogous Iron(IV)-Oxo Oxidants? by Kumar, Devesh, Karamzadeh, Baharan, Sastry, G. Narahari, de Visser, Sam P

“…The cytochromes P450 are a versatile range of mono-oxygenase enzymes that catalyze a variety of different chemical reactions, of which the key reactions…”
Get full text