Albany 2019: 20th Conversation - Abstracts

Albany 2019
Conversation 20
June 11-15 2019
Adenine Press (2019)

A Comprehensive Automated Computer-Aided Discovery Pipeline from Genomes to Hit Molecules .

Ruchika Bhat, Rahul Kaushik , Ankita Singh , Debarati DasGupta , Abhilash Jayaraj , Anjali Soni, Ashutosh Shandilya, Vandana Shekhar, Shashank Shekhar and, B. Jayaram

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A Novel Indoline scaffold based Antibacterial Compound Designing and Pharmacological Evaluation using Chemoinformatics approach

Aarushi Singh and , Ramesh Chandra,

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A Revisiting of the RESP Charge Derivation Model

Pavel Banáš , Michal Janeček , Petra Kührová , Michal Otyepka , Jiří Šponer ,

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Annotation of cysteine functions in unknown proteins – a new approach based on protein microenvironments

Debashree Bandyopadhyay, Akshay Bhatnagar, Shubham Paliwal, ,

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Carboline derivative compounds targeting DNA: Synthesis, binding and in vitro cytotoxicty on human cancer cell lines

Kakali Bhadra, Ph.D.,

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Clustering of Stacked Nucleobases in a Stretched DNA Conformation Enhances Facilitated Diffusion of DNA Binding Proteins as Revealed by Molecular Dynamics Simulations

Anupam Mondal , Arnab Bhattacherjee,

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Coordinated Actions of UvrA₂ During Initiation of Nucleotide Excision Repair

Brandon C. Case, Manju M. Hingorani

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De novo aggregation of Alzheimer’s Aβ25-35 peptides in a lipid bilayer

Amy K. Smith, Dmitri K. Klimov, ,

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Discovery of penicillin binding proteins (PBPs) inhibitors by blending Virtual Screening, Molecular Docking and Simulation studies

Mayurpankhi Buragohain , Abha Vashishtha, Surabhi Johari

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Distance sensitive D-loop dynamics and near-atomic resolution of F-actin phalloidin structure by cryoEM

Sanchaita Das, , Peng Ge, , Zeynep A. Oztug Durer,, Elena E. Grintsevich, , Z. Hong Zhou, and , Emil Reisler, ,

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Evaluation and validation of synergistic effect of predicted Amyloid-Beta (Aβ) inhibitor by deep neural network.

Aman Chandra Kaushik, Dong Quing Wei

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Genome-wide survey of protein structural domains and analysis of domain architectures

Iyer Meenakshi S. , Adwait G. Joshi and, R. Sowdhamini,

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Identification of Novel Urease Inhibitors: Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies .

Richa Arora, Upasana Issar & , Rita Kakkar

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In Silico Studies of Interaction of Hoechst 33258 within Minor Groove of B-DNA .

Upasana Issar, Richa Arora, and, Rita Kakkar,

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MD simulation based study to understand the role of pre-hydrolysis network in the comparative dynamics of A59G-H-Ras and wild-type H-Ras

Neeru Sharma,, Uddhavesh B. Sonavane,, Rajendra Joshi,

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Minimizing toxicity and maximizing the potency of bioderived compounds by synthetic fragmentation – A computational “proof-of-concept”

Fisayo A. Olotu, Geraldene Munsamy and, Mahmoud E. Soliman

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Mismatched base pairs locally distort DNA structure, leading to increased DNA-binding by transcription factor proteins

Ariel Afek , Honglue Shi , Atul Rangadurai , Hashim M Al-Hashimi , Raluca M Gordan ,

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Modeling of protein-DNA binding with a multi-module deep learning framework

Tsu-Pei Chiu, Satyanarayan Rao, Ana Carolina D. Machado , Remo Rohs,

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Molecular Modelling and Docking Studies of Glomalin Related Soil Protein from Rhizophagus irregularis .

Dipti Mothay and , K. V. Ramesh

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RNA helicase activity of E. coli HflX is instrumental in rescuing heat-inactivated 23S ribosomal RNA.

Sandip Dey, Krishnamoorthi Srinivasan, Jayati Sengupta

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The role of the redox active 4Fe-4S cluster of yeast Dna2

Siobhán Gaustad MacArdle,, Jacqueline Barton

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Understanding the basis for protective role of E219K prion variant using Molecular Dynamics Simulations

Vinod Jani,, Uddhavesh Sonavane , and Rajendra Joshi,

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Understanding the Functional Dynamics of the 26S Proteasome by Nucleotides-proteasome Interaction Study

Rui Fang , Ying Lu

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A fluoroamine derivative of epigallocatechin gallate exhibits both, anti-cancer and anti-tuberculosis properties. Insights from in silico and in vitro studies

Samarendra Narayanan,, K. V. Ramesh, and, Dipti Mothay,

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A New Approach to analyze Rotavirus Transport Mechanism in Porous Media by Molecular Modelling and Molecular Dynamics methods

Elena M. Alvareda Migliaro, , Jorge Cantero, , Fernando López Tort , Matías Victoria, , Margot Paulino Zunini, , Rodney Colina and , Pablo A. Gamazo

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Binding peculiarities of ethidium bromide to polyguanine acid

Marine A.Parsadanyan, Ara P.Antonyan , Mikayel V.Minasyants, Armen T.Karapetian ,

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Cancer Vaccine Designing and Optimization using Combined Immunoinformatics and Molecular Dynamics Simulation Approach

Neeraj Kumar and , Ramesh Chandra,

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Change in the yeast Pma1 H⁺-АТРаse regulation causes redistribution of polyphosphates (PolyP)

Аlexandr А. Tomashevsky and , Valery V. Petrov

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Click Chemistry In Silico and Molecular Simulation Studies to Identify Novel HIV-1 Entry Inhibitor Scaffolds Targeting CD4-Binding Site of the Envelope gp120 Protein

Alexander M. Andrianov , Grigory I. Nikolaev,, , Yuri V. Kornoushenko, Alexander V. Tuzikov ,

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Comparative physico chemical and biological studies of phosphorylguanidine oligonucleotide diasteriomers

Alexander A. Lomzov, , Valeria S. Apukhtina, , Andrey V. Shernyukov, , Maxim S. Kupryushkin, , Georgy Yu. Shevelev, and, Dmitrii V. Pyshnyi,

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Comparative study of binding of some intercalating compounds with DNA

Poghos O. Vardevanyan, Ara P. Antonyan, Marine A. Parsadanyan,, Mariam A. Shahinyan, Victoria G. Sahakyan, ,

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Computational Design of Novel 1,2,4-Triazole-Based Compounds as Potential Aromatase Inhibitors

Alexander M. Andrianov , Grigory I. Nikolaev, Yuri V. Kornoushenko, Sergei A. Usanov ,

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Deficiency of Thiamine Shifts Metabolism Toward the α-Keto Acids Oversynthesis in Yarrowia lipolytica Yeast

Igor G. Morgunov, Svetlana V. Kamzolova

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Dynamics changes of CRISPR-Cas9 system induced by high fidelity mutations

Liangzhen Zheng, and, Yuguang Mu

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Effect of concentration of ligands on DNA-biosensor average output signal and dispersion

Valeri B. Arakelyan , Marine A.Parsadanyan, Poghos O. Vardevanyan,

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Elucidating the molecular interaction of Noscapine with Bovine Serum Albumin (BSA): Spectroscopic and Molecular Dynamics Approach

Chhaya Chaudhary, Damini Sood and, Ramesh Chandra,

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Identification of potential inhibitors for AroG against Mycobacterium tuberculosis

Nalamolu Ravina Madhulitha , Katari Sudheer Kumar, Chiranjeevi Pasala, Sivaranjani Pakala, Amineni Umamaheswari,

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In Silico Assessment of Progesterone Receptor Ligand Binding Domain Using Molecular Dynamic: A new insight into breast cancer treatment

Vahid Zarezade, Marzie Abolghasemi, Fakher Rahim, Ali Veisi,

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In Silico designing of Potential Noscapine Analogue and Pharmacological Evaluation using Chemoinformatics approach

Vartika Tomar, Neeraj Kumar, Ramesh Chandra,

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In silico identification of leads targeting Interleukin-6 against pathogenesis of atherosclerosis

Kanipakam Hema , Sandeep Swargam , Natarajan Pradeep, Amineni Umamaheswari,

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Integration of binding potency estimations and stability assessments for therapeutic design against MurG of H. pylori

Pasala Chiranjeevi, Katari Sudheer Kumar, Nalamolu Ravina Madhulitha, , Sharon Priya Alexander, Amineni Umamaheswari

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Interaction of ethidium bromide and mitoxantrone with double-stranded poly(rA)-poly(rU)

Armen T. Karapetyan , Margarita A. Torosyan, Mariam A. Shahinyan,

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Interaction of Noscapine with Human Serum Albumin (HSA): A Spectroscopic and Molecular Modelling Approach

Heerak Chugh and, Ramesh Chandra,

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Intermediate Stage of the Transition of Prebiotic Microsystems to Life

Vladimir N. Kompanichenko

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Magnetic Resonance Spectroscopy-based metabolomics analysis of Posterior Cingulate in patients with Alzheimer’s disease: A Systematic Review Study

Kiarash Shirbandi , Mohammad Davoodi , Elmira Hosseini , Fakher Rahim , Babak Arjmand ,

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Modeling Physical Analogues of DNA

Valentina N. Balashova, , Ludmila V Yakushevich and , Farit K. Zakiryanov

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Potent MMP-14 antagonist design through screening, docking and dynamics studies

Katari Sudheer Kumar, Pasala Chiranjeevi, Nalamolu Ravina Madhulitha, , Vankadoth Umakanth Naik, Amineni Umamaheswari

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Structure and Hybridization Properties of Phosphorylguanidine Oligonucleotides

Alexander A. Lomzov , Victor M. Golyshev, Evgeniya S. Dyudeeva, Maksim S. Kupryushkin, Dmitriy V. Pyshnyi,

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Study of three-component system, consisted of DNA complexes with ligands of different type

Ara P. Antonyan, Marine A. Parsadanyan, Narek H. Shahnazaryan, Poghos O. Vardevanyan,

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The Effect of Tannic Acid on PARP 1 Activity and Chromatin Condensation in Rat Thymocyte and Liver Nuclei

Irina G. Artsruni , Anush L. Asatryan, Karine S. Matinyan, Emil S. Gevorgyan,

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The Influence of Hydrocortizone and Cisplatin Co-Administration to Rats on Chromatin Olygonucleosomal Fragmentation in Liver Nuclei

Anush Asatryan, Irina Artsruni, Karine Matinyan, Emil Gevorgyan,

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Tongue tumour protein BAH14511.1 Sequence analysis and homology modelling to find out interacting binder network through molecular docking

Snigdha Singh and , Ramesh Chandra,

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Articles

Albany 2019: 20th Conversation - Abstracts