Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

VT Sabe, T Ntombela, LA Jhamba… - European Journal of …, 2021 - Elsevier
Computer-aided drug design (CADD) is one of the pivotal approaches to contemporary pre-
clinical drug discovery, and various computational techniques and software programs are …

Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2

K Gao, R Wang, J Chen, L Cheng, J Frishcosy… - Chemical …, 2022 - ACS Publications
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …

[HTML][HTML] Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study

S Mahmud, S Biswas, GK Paul, MA Mita… - Arabian journal of …, 2021 - Elsevier
The recent coronavirus outbreak has changed the world's economy and health sectors due
to the high mortality and transmission rates. Because the development of new effective …

AI-accelerated protein-ligand docking for SARS-CoV-2 is 100-fold faster with no significant change in detection

A Clyde, X Liu, T Brettin, H Yoo, A Partin, Y Babuji… - Scientific reports, 2023 - nature.com
Protein-ligand docking is a computational method for identifying drug leads. The method is
capable of narrowing a vast library of compounds down to a tractable size for downstream …

Promising phytochemicals of traditional Indian herbal steam inhalation therapy to combat COVID-19–An in silico study

S Gowrishankar, S Muthumanickam… - Food and Chemical …, 2021 - Elsevier
Background COVID-19, the presently prevailing global public health emergency has
culminated in international instability in economy. This unprecedented pandemic outbreak …

[HTML][HTML] An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the …

MB Singh, R Sharma, D Kumar, P Khanna… - Journal of infection and …, 2022 - Elsevier
The first infection case of new coronavirus was reported at the end of 2019 and after then,
the cases are reported in all nations across the world in a very short period. Further, the …

Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics

N Sepay, R Mondal, MK Al-Muhanna… - New Journal of …, 2022 - pubs.rsc.org
Epidermal growth factor receptor (EGFR) is a tyrosine kinase receptor that causes different
types of cancers on its overexpression or mutation and rearrangement or amplification of the …

Identification of 4-acrylamido-N-(pyridazin-3-yl) benzamide as anti-COVID-19 compound: a DFTB, molecular docking, and molecular dynamics study

N Sepay, S Chakrabarti, M Afzal, A Alarifi, D Mal - RSC advances, 2022 - pubs.rsc.org
Omicron is one of the variants of COVID-19 and continuing member of a pandemic. There
are several types of vaccines that were developed around the globe to fight against the …

DFT, molecular docking and molecular dynamics simulation studies on some newly introduced natural products for their potential use against SARS-CoV-2

T Erdogan - Journal of molecular structure, 2021 - Elsevier
Throughout the history, natural products always give new paths to develop new drugs. As
with many other diseases, natural compounds can be helpful in the treatment of COVID-19 …

[HTML][HTML] Use of antioxidants for the neuro-therapeutic management of COVID-19

N Cardenas-Rodriguez, C Bandala, A Vanoye-Carlo… - Antioxidants, 2021 - mdpi.com
Coronavirus Disease 2019 (COVID-19), caused by Severe Acute Respiratory Syndrome
Coronavirus 2 (SARS-CoV-2), is an emergent infectious disease that has caused millions of …