An updated review on developing small molecule kinase inhibitors using computer-aided drug design approaches

L Li, S Liu, B Wang, F Liu, S Xu, P Li… - International Journal of …, 2023 - mdpi.com
Small molecule kinase inhibitors (SMKIs) are of heightened interest in the field of drug
research and development. There are 79 (as of July 2023) small molecule kinase inhibitors …

Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 Guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against …

C Selvaraj, DC Dinesh, U Panwar… - Journal of …, 2021 - Taylor & Francis
The recent pandemic caused by Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-
CoV-2) calls the whole world into a medical emergency. For tackling Coronavirus Disease …

Endothelin-receptor antagonists beyond pulmonary arterial hypertension: cancer and fibrosis

JD Aubert, L Juillerat-Jeanneret - Journal of medicinal chemistry, 2016 - ACS Publications
The endothelin axis and in particular the two endothelin receptors, ETA and ETB, are targets
for therapeutic intervention in human diseases. Endothelin-receptor antagonists are in …

Designing, docking and molecular dynamics simulation studies of novel cloperastine analogues as anti-allergic agents: Homology modeling and active site prediction …

JR Daddam, B Sreenivasulu, K Peddanna… - RSC …, 2020 - pubs.rsc.org
The present study predicts a three-dimensional model for the histamine H1 receptor and the
design of antihistamine inhibitors using cloperastine as the core molecule by docking …

Advantages of structure-based drug design approaches in neurological disorders

M Aarthy, U Panwar, C Selvaraj… - Current …, 2017 - ingentaconnect.com
Objective: The purpose of the review is to portray the theoretical concept on neurological
disorders from research data. Background: The freak changes in chemical response of …

Molecular dynamics and protein interaction studies of lipopeptide (Iturin A) on α-amylase of Spodoptera litura

PN Kumar, TH Swapna, MY Khan, JR Daddam… - Journal of theoretical …, 2017 - Elsevier
The small mottled willow moth (Spodoptera litura) is one of the best-known agricultural pest
insects. To understand the insecticidal activity, we have selected iturin A compound …

Effects of environmental heat load on endocannabinoid system components in adipose tissue of high yielding dairy cows

G Kra, JR Daddam, U Moallem, H Kamer, M Ahmad… - Animals, 2022 - mdpi.com
Simple Summary We hypothesized that environmental heat load (HL) may affect the
endocannabinoid system (ECS), a central regulator of metabolism and the stress response …

In Silico studies on anti-stress compounds of ethanolic root extract of Hemidesmus indicus L.

JR Daddam, B Sreenivasulu… - Current …, 2020 - ingentaconnect.com
Background: Alternative medicine is available for those diseases which cannot be treated by
conventional medicine. Ayurveda and herbal medicines are important alternative methods in …

Structure prediction, molecular simulations of RmlD from Mycobacterium tuberculosis, and interaction studies of Rhodanine derivatives for anti-tuberculosis activity

M Sura, JR Daddam - Journal of molecular modeling, 2021 - Springer
Tuberculosis is the most dangerous disease causing maximum deaths than any other,
caused by single infectious agent. Due to multidrug resistant of Mycobacterium tuberculosis …

Plant systemic acquired resistance compound salicylic acid as a potent inhibitor against SCF (SKP1-CUL1-F-box protein) mediated complex in Fusarium oxysporum …

NK Papathoti, C Saengchan, JR Daddam… - Journal of …, 2022 - Taylor & Francis
Fusarium oxysporum causes significant economic losses in many crop plants by causing
root rot, necrosis, and wilting symptoms. Homology and molecular dynamics studies are …