DFT, molecular docking, molecular dynamics simulation, MMGBSA calculation and hirshfeld surface analysis of 5-sulfosalicylic acid
A Fatima, H Arora, P Bhattacharya, N Siddiqui… - Journal of Molecular …, 2023 - Elsevier
Experimental studies were conducted on 5-Sulfosalicylic Acid (5-SSA) using NMR (1Hsingle
bondNMR and 13 Csingle bondNMR), FT-IR, UV–Visible, and quantum chemical methods …
bondNMR and 13 Csingle bondNMR), FT-IR, UV–Visible, and quantum chemical methods …
Structure-based virtual screening, molecular docking, and molecular dynamics simulation of VEGF inhibitors for the clinical treatment of ovarian cancer
Vascular endothelial growth factor (VEGF) and its receptor play an important role both in
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
physiologic and pathologic angiogenesis, which is identified in ovarian cancer progression …
Potential inhibitors designed against NDM-1 type metallo-β-lactamases: an attempt to enhance efficacies of antibiotics against multi-drug-resistant bacteria
NDM-1 and its variants are the most prevalent types of metallo-β-lactamases, hydrolyze
almost all antibiotics of β-lactam group leading to multiple-drug resistance in bacteria. No …
almost all antibiotics of β-lactam group leading to multiple-drug resistance in bacteria. No …
Structure-based virtual screening, molecular docking, molecular dynamics simulation and pharmacokinetic modelling of cyclooxygenase-2 (COX-2) inhibitor for the …
Colorectal cancer is the third most frequent cause of cancer worldwide and is more
prevalent in older individuals of all ages. The recent statistics from World Health …
prevalent in older individuals of all ages. The recent statistics from World Health …
Repurposing drug molecule against SARS-Cov-2 (COVID-19) through molecular docking and dynamics: a quick approach to pick FDA-approved drugs
N Farhat, AU Khan - Journal of Molecular Modeling, 2021 - Springer
A novel coronavirus known as severe acute respiratory syndrome is rapidly spreading
worldwide. The international health authorities are putting all their efforts on quick diagnosis …
worldwide. The international health authorities are putting all their efforts on quick diagnosis …
Molecular and computational approaches to understand resistance of New Delhi metallo β-lactamase variants (NDM-1, NDM-4, NDM-5, NDM-6, NDM-7)-producing …
The discovery of NDM-1 and its variants has caused the emergence of antibiotic resistance
in the community and hospital setting, causing major concern for health care across the …
in the community and hospital setting, causing major concern for health care across the …
Molecular investigation of active binding site of isoniazid (INH) and insight into resistance mechanism of S315T-MtKatG in Mycobacterium tuberculosis
G Srivastava, S Tripathi, A Kumar, A Sharma - Tuberculosis, 2017 - Elsevier
Multi drug resistant tuberculosis is a major threat for mankind. Resistance against Isoniazid
(INH), targeting MtKatG protein, is one of the most commonly occurring resistances in MDR …
(INH), targeting MtKatG protein, is one of the most commonly occurring resistances in MDR …
Density functional studies and spectroscopic analysis (FT-IR, FT-Raman, UV–visible, and NMR) with molecular docking approach on an anticancer and antifungal …
G Khanum, A Kumar, M Singh, A Fatima… - Journal of Molecular …, 2022 - Elsevier
hydroxy-3-methoxybenzaldehyde was investigated quantum chemically by DFT approach,
surface analysis by Hirshfeld and experimentally by NMR (FT-IR, UV-Visible 1Hsingle …
surface analysis by Hirshfeld and experimentally by NMR (FT-IR, UV-Visible 1Hsingle …
Synthesis, crystal structure, hirshfeld surface analysis, molecular docking and molecular dynamics studies of novel olanzapinium 2, 5-dihydroxybenzoate as potential …
V Natchimuthu, M Abdalla, M Yadav… - Journal of …, 2022 - Taylor & Francis
The antipsychotic drug Olanzapine was crystallized with aromatic acid, 2, 5-
dihydroxybenzoic acid in isopropyl alcohol by slow evaporation which led to the formation of …
dihydroxybenzoic acid in isopropyl alcohol by slow evaporation which led to the formation of …
[PDF][PDF] Inhibition of Viral Macrodomain of COVID-19 and Human TRPM2 by losartan
AS Jazzi, K Mahnam, SH Hejazi, MS Damavandi… - Preprint, 2020 - researchgate.net
Abstract Background: The SARS-CoV-2 virus is a new highly contagious Coronavirus with a
positivesense RNA encoding 16 non-structural proteins (nsps16, nsp15, nsp3). In this study …
positivesense RNA encoding 16 non-structural proteins (nsps16, nsp15, nsp3). In this study …